(2S,3R,5R,9R,10R,13R,14S,17S)-2,14-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

Details

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Internal ID a650cbd4-511b-483e-8531-0e1f9948ff9b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Pentahydroxy bile acids, alcohols and derivatives
IUPAC Name (2S,3R,5R,9R,10R,13R,14S,17S)-2,14-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES (Canonical) CC12CCC3C(=CC(=O)C4C3(CC(C(C4)OC5C(C(C(CO5)O)O)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O
SMILES (Isomeric) C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O
InChI InChI=1S/C32H52O11/c1-28(2,39)9-8-24(36)31(5,40)23-7-11-32(41)17-12-19(33)18-13-22(43-27-26(38)25(37)21(35)15-42-27)20(34)14-29(18,3)16(17)6-10-30(23,32)4/h12,16,18,20-27,34-41H,6-11,13-15H2,1-5H3/t16-,18-,20-,21+,22+,23-,24+,25-,26+,27-,29+,30+,31+,32+/m0/s1
InChI Key TWFDWCNWDDFMIA-FTKCGTHVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H52O11
Molecular Weight 612.70 g/mol
Exact Mass 612.35096247 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP -1.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,5R,9R,10R,13R,14S,17S)-2,14-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.46% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.35% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.94% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.26% 97.09%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 94.44% 94.78%
CHEMBL2581 P07339 Cathepsin D 94.22% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.18% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.67% 95.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.47% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.96% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.59% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.29% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.28% 96.77%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.96% 97.28%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.59% 91.07%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.44% 97.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.04% 86.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.02% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.37% 82.69%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.66% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.46% 94.45%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.73% 90.24%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.77% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.73% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.10% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.99% 89.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.83% 94.23%

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.
Limnanthes alba
Limnanthes douglasii

Cross-Links

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PubChem 102064900
LOTUS LTS0217698
wikiData Q105265789