(3S,5R,8S,10S,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylideneoctan-2-yl]-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

Details

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Internal ID 3efc9051-ad6f-4e49-8e90-cded0bbe32d9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3S,5R,8S,10S,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylideneoctan-2-yl]-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILES (Canonical) CCC(C)(C)C(=C)CCC(C)C1CCC2(C1(CC=C3C2CCC4C3(CCC(C4(C)C)OC)C)C)C
SMILES (Isomeric) CCC(C)(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC)C)C)C
InChI InChI=1S/C34H58O/c1-12-30(4,5)24(3)14-13-23(2)25-17-21-34(10)27-15-16-28-31(6,7)29(35-11)19-20-32(28,8)26(27)18-22-33(25,34)9/h18,23,25,27-29H,3,12-17,19-22H2,1-2,4-11H3/t23-,25-,27-,28+,29+,32-,33-,34+/m1/s1
InChI Key KFHUKCDZLVVXRL-WTUJDCJSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H58O
Molecular Weight 482.80 g/mol
Exact Mass 482.448766469 g/mol
Topological Polar Surface Area (TPSA) 9.20 Ų
XlogP 11.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,5R,8S,10S,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylideneoctan-2-yl]-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

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 99.53% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.39% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.90% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 95.15% 97.79%
CHEMBL2581 P07339 Cathepsin D 94.70% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.03% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.66% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.62% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.37% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.34% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.65% 97.14%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.52% 89.05%
CHEMBL221 P23219 Cyclooxygenase-1 85.22% 90.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.62% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.88% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.80% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.71% 92.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.73% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.96% 91.03%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.38% 96.77%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.26% 94.78%

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.
Acradenia euodiiformis

Cross-Links

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PubChem 22296238
LOTUS LTS0137542
wikiData Q105140381