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[8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] (2E,4E)-6-methylocta-2,4-dienoate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID ea91b1b2-325b-4c46-8598-627236974c30
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name [8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] (2E,4E)-6-methylocta-2,4-dienoate
SMILES (Canonical) CCC(C)C=CC=CC(=O)OC1CCC2(C3CCC(=C)C(C3(CCC2OC1(C)C)C)CC4=C(C(=C(OC4=O)C)C)O)C
SMILES (Isomeric) CCC(C)/C=C/C=C/C(=O)OC1CCC2(C3CCC(=C)C(C3(CCC2OC1(C)C)C)CC4=C(C(=C(OC4=O)C)C)O)C
InChI InChI=1S/C36H52O6/c1-10-22(2)13-11-12-14-31(37)41-29-17-20-36(9)28-16-15-23(3)27(21-26-32(38)24(4)25(5)40-33(26)39)35(28,8)19-18-30(36)42-34(29,6)7/h11-14,22,27-30,38H,3,10,15-21H2,1-2,4-9H3/b13-11+,14-12+
InChI Key ZUXBGHRWQYVZRH-PHEQNACWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H52O6
Molecular Weight 580.80 g/mol
Exact Mass 580.37638937 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 7.60

Synonyms

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CHEBI:215817
[8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] (2E,4E)-6-methylocta-2,4-dienoate

2D Structure

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2D Structure of [8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] (2E,4E)-6-methylocta-2,4-dienoate

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 98.99% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.00% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.59% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.35% 89.00%
CHEMBL230 P35354 Cyclooxygenase-2 90.40% 89.63%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.16% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.58% 89.34%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.38% 93.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.96% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.72% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 84.83% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 84.46% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.31% 95.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.36% 97.28%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.94% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.76% 96.47%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.53% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.98% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.89% 96.00%
CHEMBL1871 P10275 Androgen Receptor 80.82% 96.43%
CHEMBL1977 P11473 Vitamin D receptor 80.76% 99.43%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.59% 98.75%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 54705041
LOTUS LTS0216824
wikiData Q77498676