4-[(3R,6S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid


Internal ID fdf7a013-4f05-49d1-9edd-76f3fb2bbc9c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives
IUPAC Name 4-[(3R,6S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES (Isomeric) CC(CCC(=O)O)C1CCC2C1(CCC3C2C[C@@H](C4C3(CC[C@H](C4)O)C)O)C
InChI InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15-,16?,17?,18?,19?,20?,21+,23?,24?/m1/s1
Popularity 0 references in papers

Physical and Chemical Properties

Molecular Formula C24H40O4
Molecular Weight 392.60 g/mol
Exact Mass 392.29265975 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 4.90


There are no found synonyms.

2D Structure

2D Structure of 4-[(3R,6S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

3D Structure


ADMET Properties (via admetSAR 2)

Target Value Probability (raw) Probability (%)
No predicted properties yet!



Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL1947 P10828 Thyroid hormone receptor beta-1 35.5 nM
via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.03% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.02% 90.17%
CHEMBL237 P41145 Kappa opioid receptor 92.72% 98.10%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.61% 97.25%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.74% 85.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.39% 94.45%
CHEMBL238 Q01959 Dopamine transporter 90.36% 95.88%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.50% 95.89%
CHEMBL2581 P07339 Cathepsin D 89.28% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.75% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.76% 96.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.03% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.58% 82.69%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.91% 96.61%
CHEMBL340 P08684 Cytochrome P450 3A4 85.64% 91.19%
CHEMBL236 P41143 Delta opioid receptor 84.85% 99.35%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.72% 93.04%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.56% 90.71%
CHEMBL274 P51681 C-C chemokine receptor type 5 83.49% 98.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.30% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.19% 93.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.09% 93.56%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.51% 89.05%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 81.95% 96.03%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.77% 89.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.70% 96.47%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.63% 91.11%

Plants that contains it

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.
Ginkgo biloba


PubChem 6747
LOTUS LTS0068150
wikiData Q104978486