(2S,3S,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S,3R,6R)-3,6,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

Details

• Internal ID: a13560f4-e56c-49a1-8f91-130b6dafc705
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives
• IUPAC Name: (2S,3S,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S,3R,6R)-3,6,7-trihydroxy-6-methylheptan-2-yl]-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)(CO)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](CC[C@](C)(CO)O)O
• InChI: InChI=1S/C27H44O7/c1-15(20(29)7-8-24(2,33)14-28)16-6-10-27(34)18-11-21(30)19-12-22(31)23(32)13-25(19,3)17(18)5-9-26(16,27)4/h11,15-17,19-20,22-23,28-29,31-34H,5-10,12-14H2,1-4H3/t15-,16+,17-,19-,20+,22-,23-,24+,25+,26+,27+/m0/s1
• InChI Key: CHEZKCVMQIAGLX-CAYMBYEFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₄O₇
• Molecular Weight: 480.60 g/mol
• Exact Mass: 480.30870374 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 0.60

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	99.74%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.12%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.68%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.24%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.92%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.22%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.11%	82.69%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.89%	96.61%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.87%	98.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.16%	100.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	88.78%	94.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.92%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.87%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.32%	95.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.22%	97.29%
CHEMBL226	P30542	Adenosine A1 receptor	86.09%	95.93%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.65%	97.14%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.37%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.61%	89.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.16%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.06%	96.90%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.78%	93.99%
CHEMBL2996	Q05655	Protein kinase C delta	82.56%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.05%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.55%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.36%	90.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.34%	91.07%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.56%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163048976
• LOTUS: LTS0189219
• wikiData: Q104958712