(2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

Details

• Internal ID: c99ce975-d6ed-42b5-93b4-2ed7928f8663
• 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: (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
• SMILES (Canonical): CC(C1CCC2C1(CCC3C2CC(=O)C4C3(CC(C(C4)O)O)C)C)C(C(C(=C)C(C)(C)C)O)O
• SMILES (Isomeric): C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H](C(=C)C(C)(C)C)O)O
• InChI: InChI=1S/C29H48O5/c1-15(25(33)26(34)16(2)27(3,4)5)18-8-9-19-17-12-22(30)21-13-23(31)24(32)14-29(21,7)20(17)10-11-28(18,19)6/h15,17-21,23-26,31-34H,2,8-14H2,1,3-7H3/t15-,17-,18+,19-,20-,21+,23-,24+,25+,26+,28+,29+/m0/s1
• InChI Key: HAOQPQZVDMAOKT-SBQKBANHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₈O₅
• Molecular Weight: 476.70 g/mol
• Exact Mass: 476.35017463 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 5.10

Synonyms

• DTXSID601313888
• 111618-87-2

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	98.95%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.33%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.25%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.01%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.75%	97.09%
CHEMBL2179	P04062	Beta-glucocerebrosidase	93.44%	85.31%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.69%	85.14%
CHEMBL1902	P62942	FK506-binding protein 1A	91.15%	97.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.82%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	89.57%	93.04%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.57%	94.45%
CHEMBL1871	P10275	Androgen Receptor	88.29%	96.43%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.07%	97.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.94%	96.38%
CHEMBL2996	Q05655	Protein kinase C delta	86.23%	97.79%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.96%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.56%	95.56%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.92%	98.05%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.59%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.23%	89.34%
CHEMBL237	P41145	Kappa opioid receptor	83.19%	98.10%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.77%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.76%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.49%	93.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.21%	82.69%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.18%	96.61%
CHEMBL299	P17252	Protein kinase C alpha	82.14%	98.03%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.91%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	81.80%	95.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.70%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.52%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.60%	89.00%

Plants that contains it

• Phaseolus vulgaris

Cross-Links

• PubChem: 13991216
• LOTUS: LTS0081106
• wikiData: Q105024965