[2-(3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-6-methylheptan-3-yl] acetate

Details

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Internal ID cf6249ad-872f-421a-aeb2-f1df8f9fc5bb
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Trihydroxy bile acids, alcohols and derivatives
IUPAC Name [2-(3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-6-methylheptan-3-yl] acetate
SMILES (Canonical) CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CCC(C4)O)C)C)O)C(CCC(C)(C)O)OC(=O)C
SMILES (Isomeric) CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CCC(C4)O)C)C)O)C(CCC(C)(C)O)OC(=O)C
InChI InChI=1S/C29H46O6/c1-17(25(35-18(2)30)10-11-26(3,4)33)20-9-14-29(34)22-16-24(32)23-15-19(31)7-12-27(23,5)21(22)8-13-28(20,29)6/h16-17,19-21,23,25,31,33-34H,7-15H2,1-6H3
InChI Key AXPOMMVUGJHIFF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H46O6
Molecular Weight 490.70 g/mol
Exact Mass 490.32943918 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 3.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-(3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-6-methylheptan-3-yl] acetate

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 99.50% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.35% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.53% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.41% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.08% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.44% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.33% 97.09%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 91.43% 94.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.04% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.88% 96.61%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.32% 85.31%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.95% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.40% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.75% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.61% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.58% 95.56%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.56% 97.28%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.77% 89.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.50% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.93% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.62% 91.07%
CHEMBL221 P23219 Cyclooxygenase-1 81.61% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 81.32% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.17% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.79% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.44% 92.62%

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.
Silene brahuica

Cross-Links

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PubChem 15607746
LOTUS LTS0067887
wikiData Q104920706