2-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one

Details

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Internal ID 7b42f92f-75e1-464d-9760-314ba4a8e62a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
SMILES (Canonical) CC(=C)C1C(CC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C)O
SMILES (Isomeric) CC(=C)C1C(CC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C)O
InChI InChI=1S/C30H48O2/c1-18(2)24-20(31)17-27(5)15-16-29(7)19(25(24)27)9-10-22-28(6)13-12-23(32)26(3,4)21(28)11-14-30(22,29)8/h19-22,24-25,31H,1,9-17H2,2-8H3
InChI Key NVVNESBGININNL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O2
Molecular Weight 440.70 g/mol
Exact Mass 440.365430770 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 8.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one

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
CHEMBL241 Q14432 Phosphodiesterase 3A 94.41% 92.94%
CHEMBL1937 Q92769 Histone deacetylase 2 94.04% 94.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.71% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.23% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.38% 82.69%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.09% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.83% 100.00%
CHEMBL2581 P07339 Cathepsin D 88.56% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.61% 97.25%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.93% 91.24%
CHEMBL259 P32245 Melanocortin receptor 4 83.47% 95.38%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.85% 93.04%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.31% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.16% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.47% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.34% 93.03%

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.
Salacia beddomei

Cross-Links

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PubChem 162976866
LOTUS LTS0177531
wikiData Q105186444