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[(2S,3R)-2-[(3S,5R,9R,10R,13R,14S,17R)-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] benzoate

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 ae96a5c8-b1d4-4e30-b7df-d78dd7ec0be9
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 [(2S,3R)-2-[(3S,5R,9R,10R,13R,14S,17R)-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] benzoate
SMILES (Canonical) CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CCC(C4)O)C)C)O)C(CCC(C)(C)O)OC(=O)C5=CC=CC=C5
SMILES (Isomeric) C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(CC[C@@H](C4)O)C)C)O)[C@@H](CCC(C)(C)O)OC(=O)C5=CC=CC=C5
InChI InChI=1S/C34H48O6/c1-21(29(14-15-31(2,3)38)40-30(37)22-9-7-6-8-10-22)24-13-18-34(39)26-20-28(36)27-19-23(35)11-16-32(27,4)25(26)12-17-33(24,34)5/h6-10,20-21,23-25,27,29,35,38-39H,11-19H2,1-5H3/t21-,23-,24+,25-,27-,29+,32+,33+,34+/m0/s1
InChI Key RAXMPURNZKMKND-IPXOLWRYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H48O6
Molecular Weight 552.70 g/mol
Exact Mass 552.34508925 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 4.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R)-2-[(3S,5R,9R,10R,13R,14S,17R)-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] benzoate

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
CHEMBL221 P23219 Cyclooxygenase-1 98.10% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.68% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.32% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.18% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.46% 91.11%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 94.26% 94.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.09% 86.33%
CHEMBL2179 P04062 Beta-glucocerebrosidase 93.16% 85.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.87% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.21% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.75% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.28% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.95% 93.99%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.22% 96.61%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.12% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.78% 97.14%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.36% 94.62%
CHEMBL5028 O14672 ADAM10 84.71% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.89% 93.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.52% 91.07%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.20% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.17% 94.08%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.13% 97.33%
CHEMBL2996 Q05655 Protein kinase C delta 80.68% 97.79%

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 152757725
LOTUS LTS0046214
wikiData Q105232939