(3S,8S,9S,10R,13S,14S,16R,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

Details

• Internal ID: 785ee333-7e5c-48c4-82a9-e246ce810f0d
• 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: (3S,8S,9S,10R,13S,14S,16R,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
• SMILES (Canonical): CC(C)CCC(C(C)C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O)O
• SMILES (Isomeric): C[C@@H]([C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)[C@H](CCC(C)C)O
• InChI: InChI=1S/C27H46O3/c1-16(2)6-9-23(29)17(3)25-24(30)15-22-20-8-7-18-14-19(28)10-12-26(18,4)21(20)11-13-27(22,25)5/h7,16-17,19-25,28-30H,6,8-15H2,1-5H3/t17-,19+,20-,21+,22+,23+,24-,25+,26+,27+/m1/s1
• InChI Key: IIGMATMTMWUMJV-ZFMAXFQXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₆O₃
• Molecular Weight: 418.70 g/mol
• Exact Mass: 418.34469533 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 5.70

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.30%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	98.52%	95.93%
CHEMBL2581	P07339	Cathepsin D	95.19%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.31%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.30%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.98%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	91.75%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.71%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	90.78%	97.79%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.00%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.81%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	89.48%	98.05%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.46%	82.69%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.02%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.47%	93.56%
CHEMBL255	P29275	Adenosine A2b receptor	85.05%	98.59%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.78%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.47%	94.45%
CHEMBL4073	P09237	Matrix metalloproteinase 7	83.83%	97.56%
CHEMBL238	Q01959	Dopamine transporter	83.61%	95.88%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.00%	89.05%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.76%	95.58%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.07%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.93%	95.89%
CHEMBL332	P03956	Matrix metalloproteinase-1	81.05%	94.50%

Plants that contains it

• Beaucarnea hookeri

Cross-Links

• PubChem: 162975481
• LOTUS: LTS0062216
• wikiData: Q105113469