(4aS,4bS,7S,8aS,10R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-8a,10-diol

Details

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Internal ID 9ddb3b68-8c98-42fb-a564-a39d258f5551
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (4aS,4bS,7S,8aS,10R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-8a,10-diol
SMILES (Canonical) CC1(CCCC2(C1C(CC3(C2CCC(C3)(C)C=C)O)O)C)C
SMILES (Isomeric) C[C@@]1(CC[C@H]2[C@]3(CCCC([C@@H]3[C@@H](C[C@]2(C1)O)O)(C)C)C)C=C
InChI InChI=1S/C20H34O2/c1-6-18(4)11-8-15-19(5)10-7-9-17(2,3)16(19)14(21)12-20(15,22)13-18/h6,14-16,21-22H,1,7-13H2,2-5H3/t14-,15+,16+,18+,19-,20-/m1/s1
InChI Key DTBXEYNZFLTFJY-ZHAUUAPESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H34O2
Molecular Weight 306.50 g/mol
Exact Mass 306.255880323 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 5.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4aS,4bS,7S,8aS,10R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-8a,10-diol

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.09% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.38% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.93% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.91% 96.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.79% 91.03%
CHEMBL1937 Q92769 Histone deacetylase 2 86.34% 94.75%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.01% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.98% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.19% 82.69%
CHEMBL1902 P62942 FK506-binding protein 1A 84.17% 97.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.01% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 83.89% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.86% 95.89%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 83.72% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.57% 92.94%
CHEMBL259 P32245 Melanocortin receptor 4 82.03% 95.38%
CHEMBL1871 P10275 Androgen Receptor 81.70% 96.43%

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.
Osteospermum auriculatum

Cross-Links

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PubChem 163067033
LOTUS LTS0072564
wikiData Q104988178