(2S,3R,10R,13R,17S)-2,3-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-6-one

Details

• Internal ID: 20644b59-c65d-44d3-ae1f-7985f54266c7
• 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,10R,13R,17S)-2,3-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-6-one
• SMILES (Canonical): CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1=CCC2C(C)(C(CCC(C)(C)O)O)O
• SMILES (Isomeric): C[C@]12CCC3C(=CC(=O)C4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C1=CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O
• InChI: InChI=1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6,12,17-18,20-23,29-33H,7-11,13-14H2,1-5H3/t17?,18?,20-,21+,22+,23-,25+,26-,27-/m1/s1
• InChI Key: ZYXLMHXQZHELAP-XQIKHSEISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₂O₆
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.29813906 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 1.50

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.82%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.86%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.33%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.88%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.52%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.72%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.23%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.17%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.09%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.01%	95.89%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	87.29%	94.78%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.03%	93.04%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.40%	85.94%
CHEMBL226	P30542	Adenosine A1 receptor	84.11%	95.93%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.09%	97.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.67%	96.61%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.66%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.66%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.36%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.94%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	81.07%	97.79%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.42%	100.00%

Plants that contains it

• Vitex polygama

Cross-Links

• PubChem: 162889695
• LOTUS: LTS0187857
• wikiData: Q105386506