(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6S)-2,3,7-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: 5c423f06-c5a9-4b48-83ef-4daa022b7877
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives
• IUPAC Name: (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6S)-2,3,7-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(CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)CO
• SMILES (Isomeric): C[C@@H](CC[C@@H]([C@@](C)([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)O)O)CO
• InChI: InChI=1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15-,16-,18-,20+,21-,22-,23-,24+,25+,26+,27+/m0/s1
• InChI Key: JQNVCUBPURTQPQ-XVHDJDAXSA-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	99.35%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.85%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	97.57%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.84%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.67%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.26%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.51%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.01%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.98%	95.56%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	91.77%	94.78%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.70%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.23%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.05%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.25%	91.07%
CHEMBL220	P22303	Acetylcholinesterase	85.49%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.96%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.96%	97.14%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.81%	100.00%
CHEMBL4805	Q99572	P2X purinoceptor 7	83.19%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.86%	96.90%
CHEMBL1871	P10275	Androgen Receptor	80.37%	96.43%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.04%	89.34%

Plants that contains it

• Vitex megapotamica

Cross-Links

• PubChem: 163032948
• LOTUS: LTS0221891
• wikiData: Q105133559