(1R,3aS,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-2,9-dione

Details

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Internal ID c768d7a2-30e3-4065-955c-ea94b4a26991
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1R,3aS,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-2,9-dione
SMILES (Canonical) CC(=C)C1C2C3CCC4C5(CCC(=O)C(C5C(CC4(C3(CCC2(CC1=O)C)C)C)O)(C)C)C
SMILES (Isomeric) CC(=C)[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5[C@@H](C[C@]4([C@@]3(CC[C@]2(CC1=O)C)C)C)O)(C)C)C
InChI InChI=1S/C30H46O3/c1-17(2)23-19(31)15-27(5)13-14-29(7)18(24(23)27)9-10-21-28(6)12-11-22(33)26(3,4)25(28)20(32)16-30(21,29)8/h18,20-21,23-25,32H,1,9-16H2,2-8H3/t18-,20-,21-,23-,24+,25+,27+,28-,29-,30-/m1/s1
InChI Key ZSJGWOBTYROSLO-GIYHRZDJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H46O3
Molecular Weight 454.70 g/mol
Exact Mass 454.34469533 g/mol
Topological Polar Surface Area (TPSA) 54.40 Ų
XlogP 6.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3aS,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-2,9-dione

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
CHEMBL1937 Q92769 Histone deacetylase 2 95.73% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.77% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.37% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.55% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.97% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.66% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.19% 82.69%
CHEMBL2581 P07339 Cathepsin D 89.19% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.80% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.41% 97.33%
CHEMBL1902 P62942 FK506-binding protein 1A 86.24% 97.05%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.94% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.91% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.78% 96.77%
CHEMBL259 P32245 Melanocortin receptor 4 84.77% 95.38%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.41% 85.30%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.41% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.42% 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 101995814
LOTUS LTS0088460
wikiData Q105382541