(2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2R,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

Details

• Internal ID: 9cde4efb-5a60-4573-8528-4e5492f53745
• 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,5R,9R,10R,13R,14S,17R)-17-[(2R,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• SMILES (Canonical): CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)C(CCC(C)(C)O)O
• SMILES (Isomeric): C[C@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)[C@@H](CCC(C)(C)O)O
• InChI: InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16-,17+,19+,20-,22-,23+,25-,26-,27-/m1/s1
• InChI Key: UPEZCKBFRMILAV-HXUSGADLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₄O₆
• Molecular Weight: 464.60 g/mol
• Exact Mass: 464.31378912 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 1.70

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.84%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.45%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.59%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.72%	85.14%
CHEMBL2581	P07339	Cathepsin D	96.03%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.04%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.21%	82.69%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	92.89%	94.78%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.53%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.13%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.66%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.42%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.78%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	86.60%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	85.73%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.39%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	85.34%	95.93%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.30%	97.14%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.11%	98.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.80%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.37%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.61%	100.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.26%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.92%	86.33%
CHEMBL1902	P62942	FK506-binding protein 1A	81.32%	97.05%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.83%	85.31%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.58%	91.07%

Plants that contains it

• Blechnum vulcanicum

Cross-Links

• PubChem: 165339208
• LOTUS: LTS0105639
• wikiData: Q105276749