[6-hydroxy-5a,9-dimethyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-5-yl] 2,3-dimethyloxirane-2-carboxylate

Details

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Internal ID 7bd01af4-0fa9-4feb-b440-c018192e8f57
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
IUPAC Name [6-hydroxy-5a,9-dimethyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-5-yl] 2,3-dimethyloxirane-2-carboxylate
SMILES (Canonical) CC=C(C)C(=O)OC1C2C(C3C(=CCC(C3(C1OC(=O)C4(C(O4)C)C)C)O)C)OC(=O)C2=C
SMILES (Isomeric) CC=C(C)C(=O)OC1C2C(C3C(=CCC(C3(C1OC(=O)C4(C(O4)C)C)C)O)C)OC(=O)C2=C
InChI InChI=1S/C25H32O8/c1-8-11(2)21(27)31-19-16-13(4)22(28)30-18(16)17-12(3)9-10-15(26)24(17,6)20(19)32-23(29)25(7)14(5)33-25/h8-9,14-20,26H,4,10H2,1-3,5-7H3
InChI Key VBOVOGXZEUFLNR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H32O8
Molecular Weight 460.50 g/mol
Exact Mass 460.20971797 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 2.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-hydroxy-5a,9-dimethyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-5-yl] 2,3-dimethyloxirane-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.15% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.63% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 95.52% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.12% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.10% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.35% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.51% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.46% 93.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.69% 91.07%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.04% 97.25%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.41% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 85.62% 94.73%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.34% 93.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.34% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.24% 94.45%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 84.57% 85.30%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.35% 97.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.97% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.44% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 80.46% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.28% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Calostephane divaricata

Cross-Links

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PubChem 162916269
LOTUS LTS0213684
wikiData Q105283387