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

Details

• Internal ID: 43205ae1-70cc-418b-83b0-bad489ce4d8f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives
• IUPAC Name: (3S,8R,9S,10R,13R,14R,17R)-17-[(2S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14,16-triol
• SMILES (Canonical): CC(C)CCC(C(C)C1C(CC2(C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O)O)O
• SMILES (Isomeric): C[C@@H]([C@H]1C(C[C@@]2([C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)O)C(CCC(C)C)O
• InChI: InChI=1S/C27H46O4/c1-16(2)6-9-22(29)17(3)24-23(30)15-27(31)21-8-7-18-14-19(28)10-12-25(18,4)20(21)11-13-26(24,27)5/h7,16-17,19-24,28-31H,6,8-15H2,1-5H3/t17-,19+,20+,21-,22?,23?,24+,25+,26-,27-/m1/s1
• InChI Key: QSUWZRXBAYTTIZ-FAHAQHEBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₆O₄
• Molecular Weight: 434.70 g/mol
• Exact Mass: 434.33960994 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 4.40

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	99.47%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.60%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	96.91%	95.93%
CHEMBL2581	P07339	Cathepsin D	94.81%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.46%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.36%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.03%	93.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.82%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.10%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.03%	98.05%
CHEMBL2996	Q05655	Protein kinase C delta	88.93%	97.79%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.72%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.28%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.73%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.73%	82.69%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.31%	89.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.91%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.02%	97.14%
CHEMBL255	P29275	Adenosine A2b receptor	82.62%	98.59%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.43%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.71%	90.17%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.67%	95.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.33%	95.58%

Plants that contains it

• Beaucarnea hookeri

Cross-Links

• PubChem: 102067329
• LOTUS: LTS0210105
• wikiData: Q105227398