Compounds > 10-isobutyryloxy-8,9-epoxythymol isobutyrate
Page last updated: 2024-11-12

10-isobutyryloxy-8,9-epoxythymol isobutyrate

Description Research Excerpts Clinical Trials Roles Classes Pathways Study Profile Bioassays Related Drugs Related Conditions Protein Interactions Research Growth Market Indicators

Description

10-isobutyryloxy-8,9-epoxythymol isobutyrate: structure in first source [Medical Subject Headings (MeSH), National Library of Medicine, extracted Dec-2023]

Cross-References

ID SourceID
PubMed CID11472669
CHEMBL ID1417148
CHEBI ID168879
SCHEMBL ID7949803
MeSH IDM0494890

Synonyms (23)

Synonym
bis(2-methylpropanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene
[2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate
CHEBI:168879
ACON1_001203
MEGXP0_001144
smr000440686
MLS000876971
mestranol bicarbonate
NCGC00169578-01
SCHEMBL7949803
CHEMBL1417148
(2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylpropanoate
10-isobutyryloxy-8,9-epoxythymol isobutyrate, >=95% (lc/ms-elsd)
NCGC00169578-03
22518-06-5
AKOS037515353
HY-N6846
CS-0100264
10-?isobutyryloxy-?8,?9-?epoxythymol isobutyrate
(2-(2-(isobutyryloxy)-4-methylphenyl)oxiran-2-yl)methyl isobutyrate
10-isobutyryloxy-8,9-epoxythymol isobutyrate
DTXSID401256086
PD125097

Research Excerpts

Bioavailability

ExcerptReferenceRelevance
"The ATP-binding cassette transporter P-glycoprotein (P-gp) is known to limit both brain penetration and oral bioavailability of many chemotherapy drugs."( A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein.
Ambudkar, SV; Brimacombe, KR; Chen, L; Gottesman, MM; Guha, R; Hall, MD; Klumpp-Thomas, C; Lee, OW; Lee, TD; Lusvarghi, S; Robey, RW; Shen, M; Tebase, BG, 2019)		0.51
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Drug Classes (2)

ClassDescription
benzoate esterEsters of benzoic acid or substituted benzoic acids.
phenolsOrganic aromatic compounds having one or more hydroxy groups attached to a benzene or other arene ring.
[compound class information is derived from Chemical Entities of Biological Interest (ChEBI), Hastings J, Owen G, Dekker A, Ennis M, Kale N, Muthukrishnan V, Turner S, Swainston N, Mendes P, Steinbeck C. (2016). ChEBI in 2016: Improved services and an expanding collection of metabolites. Nucleic Acids Res]

Protein Targets (5)

Potency Measurements

ProteinTaxonomyMeasurementAverage (µ)Min (ref.)Avg (ref.)Max (ref.)Bioassay(s)
Chain A, MAJOR APURINIC/APYRIMIDINIC ENDONUCLEASEHomo sapiens (human)Potency0.89130.003245.467312,589.2998AID2517
nuclear receptor ROR-gamma isoform 1Mus musculus (house mouse)Potency8.91250.00798.23321,122.0200AID2546
muscleblind-like protein 1 isoform 1Homo sapiens (human)Potency0.79430.00419.962528.1838AID2675
neuropeptide S receptor isoform AHomo sapiens (human)Potency25.11890.015812.3113615.5000AID1461
Rap guanine nucleotide exchange factor 4Homo sapiens (human)Potency10.00003.981146.7448112.2020AID720708
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Biological Processes (10)

Processvia Protein(s)Taxonomy
adaptive immune responseRap guanine nucleotide exchange factor 4Homo sapiens (human)
G protein-coupled receptor signaling pathwayRap guanine nucleotide exchange factor 4Homo sapiens (human)
adenylate cyclase-activating G protein-coupled receptor signaling pathwayRap guanine nucleotide exchange factor 4Homo sapiens (human)
calcium-ion regulated exocytosisRap guanine nucleotide exchange factor 4Homo sapiens (human)
regulation of exocytosisRap guanine nucleotide exchange factor 4Homo sapiens (human)
insulin secretionRap guanine nucleotide exchange factor 4Homo sapiens (human)
positive regulation of insulin secretionRap guanine nucleotide exchange factor 4Homo sapiens (human)
regulation of synaptic vesicle cycleRap guanine nucleotide exchange factor 4Homo sapiens (human)
Ras protein signal transductionRap guanine nucleotide exchange factor 4Homo sapiens (human)
regulation of insulin secretionRap guanine nucleotide exchange factor 4Homo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Molecular Functions (5)

Processvia Protein(s)Taxonomy
guanyl-nucleotide exchange factor activityRap guanine nucleotide exchange factor 4Homo sapiens (human)
protein bindingRap guanine nucleotide exchange factor 4Homo sapiens (human)
cAMP bindingRap guanine nucleotide exchange factor 4Homo sapiens (human)
protein-macromolecule adaptor activityRap guanine nucleotide exchange factor 4Homo sapiens (human)
small GTPase bindingRap guanine nucleotide exchange factor 4Homo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Ceullar Components (4)

Processvia Protein(s)Taxonomy
cytosolRap guanine nucleotide exchange factor 4Homo sapiens (human)
plasma membraneRap guanine nucleotide exchange factor 4Homo sapiens (human)
membraneRap guanine nucleotide exchange factor 4Homo sapiens (human)
hippocampal mossy fiber to CA3 synapseRap guanine nucleotide exchange factor 4Homo sapiens (human)
plasma membraneRap guanine nucleotide exchange factor 4Homo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Bioassays (25)

Assay IDTitleYearJournalArticle
AID504812Inverse Agonists of the Thyroid Stimulating Hormone Receptor: HTS campaign2010Endocrinology, Jul, Volume: 151, Issue:7
A small molecule inverse agonist for the human thyroid-stimulating hormone receptor.
AID651635Viability Counterscreen for Primary qHTS for Inhibitors of ATXN expression
AID588499High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set2010Current protocols in cytometry, Oct, Volume: Chapter 13Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening.
AID588499High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set2006Cytometry. Part A : the journal of the International Society for Analytical Cytology, May, Volume: 69, Issue:5
Microsphere-based protease assays and screening application for lethal factor and factor Xa.
AID588499High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set2010Assay and drug development technologies, Feb, Volume: 8, Issue:1
High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors.
AID1745845Primary qHTS for Inhibitors of ATXN expression
AID588497High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set2010Current protocols in cytometry, Oct, Volume: Chapter 13Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening.
AID588497High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set2006Cytometry. Part A : the journal of the International Society for Analytical Cytology, May, Volume: 69, Issue:5
Microsphere-based protease assays and screening application for lethal factor and factor Xa.
AID588497High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set2010Assay and drug development technologies, Feb, Volume: 8, Issue:1
High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors.
AID588501High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set2010Current protocols in cytometry, Oct, Volume: Chapter 13Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening.
AID588501High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set2006Cytometry. Part A : the journal of the International Society for Analytical Cytology, May, Volume: 69, Issue:5
Microsphere-based protease assays and screening application for lethal factor and factor Xa.
AID588501High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set2010Assay and drug development technologies, Feb, Volume: 8, Issue:1
High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors.
AID504810Antagonists of the Thyroid Stimulating Hormone Receptor: HTS campaign2010Endocrinology, Jul, Volume: 151, Issue:7
A small molecule inverse agonist for the human thyroid-stimulating hormone receptor.
AID1296008Cytotoxic Profiling of Annotated Libraries Using Quantitative High-Throughput Screening2020SLAS discovery : advancing life sciences R & D, 01, Volume: 25, Issue:1
Cytotoxic Profiling of Annotated and Diverse Chemical Libraries Using Quantitative High-Throughput Screening.
AID1346987P-glycoprotein substrates identified in KB-8-5-11 adenocarcinoma cell line, qHTS therapeutic library screen2019Molecular pharmacology, 11, Volume: 96, Issue:5
A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein.
AID1346986P-glycoprotein substrates identified in KB-3-1 adenocarcinoma cell line, qHTS therapeutic library screen2019Molecular pharmacology, 11, Volume: 96, Issue:5
A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein.
AID1347159Primary screen GU Rhodamine qHTS for Zika virus inhibitors: Unlinked NS2B-NS3 protease assay2020Proceedings of the National Academy of Sciences of the United States of America, 12-08, Volume: 117, Issue:49
Therapeutic candidates for the Zika virus identified by a high-throughput screen for Zika protease inhibitors.
AID1347160Primary screen NINDS Rhodamine qHTS for Zika virus inhibitors2020Proceedings of the National Academy of Sciences of the United States of America, 12-08, Volume: 117, Issue:49
Therapeutic candidates for the Zika virus identified by a high-throughput screen for Zika protease inhibitors.
AID1866560Inhibition of PI3K/AKT signalling pathway in patient-derived MM121224 cells harboring BRAF V600E/NRAS Q61K mutant coexpressing mutated forkhead box protein 1 allele fused mNeonGreen fluorophore incubated for 2 hrs2022Journal of natural products, 04-22, Volume: 85, Issue:4
High-Content Screening Pipeline for Natural Products Targeting Oncogenic Signaling in Melanoma.
AID1866563Inhibition of ERK phosphorylation at Ser473 residue in patient-derived MM121224 cells harboring BRAF V600E/NRAS Q61K mutant coexpressing ERK-KTR fused mScarlett fluorophore at 0.25 to 100 uM incubated for 2 hrs2022Journal of natural products, 04-22, Volume: 85, Issue:4
High-Content Screening Pipeline for Natural Products Targeting Oncogenic Signaling in Melanoma.
AID1866559Inhibition of MAPK/ERK signalling pathway in human A2058 cells harbouring BRAF V600E and PTEN deletion mutant coexpressing ERK-KTR fused mScarlett fluorophore incubated for 2 hrs by high-content screening microscopic analysis2022Journal of natural products, 04-22, Volume: 85, Issue:4
High-Content Screening Pipeline for Natural Products Targeting Oncogenic Signaling in Melanoma.
AID1866573Thermal stability of compound assessed as compound degradation at -80 to -20 degC measured after 15 months by HPLC-ELSD analysis2022Journal of natural products, 04-22, Volume: 85, Issue:4
High-Content Screening Pipeline for Natural Products Targeting Oncogenic Signaling in Melanoma.
AID1866561Inhibition of MAPK/ERK signalling pathway in patient-derived MM121224 cells harboring BRAF V600E/NRAS Q61K mutant coexpressing ERK-KTR fused mScarlett fluorophore incubated for 2 hrs by high-content screening microscopic analysis2022Journal of natural products, 04-22, Volume: 85, Issue:4
High-Content Screening Pipeline for Natural Products Targeting Oncogenic Signaling in Melanoma.
AID1866558Inhibition of PI3K/AKT signalling pathway in human A2058 cells harbouring BRAF V600E and PTEN deletion mutant coexpressing mutated forkhead box protein 1 allele fused mNeonGreen fluorophore incubated for 2 hrs by high-content screening microscopic analysi2022Journal of natural products, 04-22, Volume: 85, Issue:4
High-Content Screening Pipeline for Natural Products Targeting Oncogenic Signaling in Melanoma.
AID1866562Inhibition of AKT phosphorylation at Ser473 residue in patient-derived MM121224 cells harboring BRAF V600E/NRAS Q61K mutant coexpressing mutated forkhead box protein 1 allele fused mNeonGreen fluorophore at 0.25 to 100 uM incubated for 2 hrs2022Journal of natural products, 04-22, Volume: 85, Issue:4
High-Content Screening Pipeline for Natural Products Targeting Oncogenic Signaling in Melanoma.
[information is prepared from bioassay data collected from National Library of Medicine (NLM), extracted Dec-2023]

Research

Studies (10)

TimeframeStudies, This Drug (%)All Drugs %
pre-19900 (0.00)18.7374
1990's0 (0.00)18.2507
2000's2 (20.00)29.6817
2010's4 (40.00)24.3611
2020's4 (40.00)2.80
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Market Indicators

Research Demand Index: 12.12

According to the monthly volume, diversity, and competition of internet searches for this compound, as well the volume and growth of publications, there is estimated to be weak demand-to-supply ratio for research on this compound.

MetricThis Compound (vs All)
Research Demand Index12.12 (24.57)
Research Supply Index2.40 (2.92)
Research Growth Index4.52 (4.65)
Search Engine Demand Index0.00 (26.88)
Search Engine Supply Index0.00 (0.95)

This Compound (12.12)

All Compounds (24.57)

Study Types

Publication TypeThis drug (%)All Drugs (%)
Trials0 (0.00%)5.53%
Reviews1 (10.00%)6.00%
Case Studies0 (0.00%)4.05%
Observational0 (0.00%)0.25%
Other9 (90.00%)84.16%
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]
SubstanceRelationship StrengthStudiesTrialsClassesRoles
thymol
Thymol: A phenol obtained from thyme oil or other volatile oils used as a stabilizer in pharmaceutical preparations, and as an antiseptic (antibacterial or antifungal) agent.. thymol : A phenol that is a natural monoterpene derivative of cymene.		7.0210monoterpenoid;
phenols		volatile oil component
3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene
[no description available]		3.5110benzoate ester;
phenols
piperyline
piperyline: amide alkaloid isolated from P. nigrum. piperyline : A N-acylpyrrolidine that is pyrollidine substituted by a (1E,3E)-1-(1,3-benzodioxol-5-yl)-5-oxopenta-1,3-dien-5-yl group at the nitrogen atom. It is an alkaloid isolated from the plant Piper nigrum.		3.5110benzodioxoles;
N-acylpyrrolidine;
pyrrolidine alkaloid;
tertiary carboxamide		antifungal agent;
apoptosis inducer;
plant metabolite
piperine
piperine : A N-acylpiperidine that is piperidine substituted by a (1E,3E)-1-(1,3-benzodioxol-5-yl)-5-oxopenta-1,3-dien-5-yl group at the nitrogen atom. It is an alkaloid isolated from the plant Piper nigrum.		3.5110benzodioxoles;
N-acylpiperidine;
piperidine alkaloid;
tertiary carboxamide		food component;
human blood serum metabolite;
NF-kappaB inhibitor;
plant metabolite
ConditionIndicatedRelationship StrengthStudiesTrials
Innate Inflammatory Response
[description not available]		02.0510
Inflammation
A pathological process characterized by injury or destruction of tissues caused by a variety of cytologic and chemical reactions. It is usually manifested by typical signs of pain, heat, redness, swelling, and loss of function.		02.0510
Congenital Zika Syndrome
[description not available]		02.2510
Disease Models, Animal
Naturally-occurring or experimentally-induced animal diseases with pathological processes analogous to human diseases.		02.2510
Zika Virus Infection
A viral disease transmitted by the bite of AEDES mosquitoes infected with ZIKA VIRUS. Its mild DENGUE-like symptoms include fever, rash, headaches and ARTHRALGIA. The viral infection during pregnancy, in rare cases, is associated with congenital brain and ocular abnormalities, called Congenital Zika Syndrome, including MICROCEPHALY and may also lead to GUILLAIN-BARRE SYNDROME.		02.2510
Malignant Melanoma
[description not available]		03.3310
Melanoma
A malignant neoplasm derived from cells that are capable of forming melanin, which may occur in the skin of any part of the body, in the eye, or, rarely, in the mucous membranes of the genitalia, anus, oral cavity, or other sites. It occurs mostly in adults and may originate de novo or from a pigmented nevus or malignant lentigo. Melanomas frequently metastasize widely, and the regional lymph nodes, liver, lungs, and brain are likely to be involved. The incidence of malignant skin melanomas is rising rapidly in all parts of the world. (Stedman, 25th ed; from Rook et al., Textbook of Dermatology, 4th ed, p2445)		03.3310