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(5S,9R,10S,11R,13R,14R,15S,17R)-11,15-dihydroxy-17-[(2S)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID d6e67433-3d4f-46ef-9235-339674a8761f
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 (5S,9R,10S,11R,13R,14R,15S,17R)-11,15-dihydroxy-17-[(2S)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES (Canonical) CC(CCC(=O)C(C)(C)O)C1CC(C2C1(CC(C3C2=CCC4C3(CCC(=O)C4)C)O)C)O
SMILES (Isomeric) C[C@@H](CCC(=O)C(C)(C)O)[C@H]1C[C@@H]([C@@H]2[C@@]1(C[C@H]([C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4)C)O)C)O
InChI InChI=1S/C27H42O5/c1-15(6-9-22(31)25(2,3)32)19-13-20(29)23-18-8-7-16-12-17(28)10-11-26(16,4)24(18)21(30)14-27(19,23)5/h8,15-16,19-21,23-24,29-30,32H,6-7,9-14H2,1-5H3/t15-,16-,19+,20-,21+,23+,24+,26-,27+/m0/s1
InChI Key WPISUEJUASQDBP-JWAQVPNSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H42O5
Molecular Weight 446.60 g/mol
Exact Mass 446.30322444 g/mol
Topological Polar Surface Area (TPSA) 94.80 Ų
XlogP 2.20

Synonyms

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(5S,9R,10S,11R,13R,14R,15S,17R)-11,15-dihydroxy-17-[(2S)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

2D Structure

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2D Structure of (5S,9R,10S,11R,13R,14R,15S,17R)-11,15-dihydroxy-17-[(2S)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.90% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.64% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.52% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.76% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.45% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.01% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.08% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.29% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.86% 90.71%
CHEMBL2996 Q05655 Protein kinase C delta 86.31% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.10% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.62% 93.04%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.15% 82.69%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.37% 93.56%
CHEMBL237 P41145 Kappa opioid receptor 83.07% 98.10%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.85% 97.14%
CHEMBL299 P17252 Protein kinase C alpha 81.83% 98.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.77% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.13% 95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 146683514
LOTUS LTS0064701
wikiData Q105026916