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

Details

• Internal ID: e7f1d1b6-7aeb-4ade-af9c-627ab50efc81
• 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: [(6S)-2,6-dihydroxy-2-methyl-6-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] 1H-pyrrole-2-carboxylate
• SMILES (Canonical): CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(CCC(C(C)(C)O)OC(=O)C5=CC=CN5)O)O
• SMILES (Isomeric): C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)(CCC(C(C)(C)O)OC(=O)C5=CC=CN5)O)O
• InChI: InChI=1S/C32H47NO8/c1-28(2,38)26(41-27(37)21-7-6-14-33-21)10-12-31(5,39)25-9-13-32(40)19-15-22(34)20-16-23(35)24(36)17-29(20,3)18(19)8-11-30(25,32)4/h6-7,14-15,18,20,23-26,33,35-36,38-40H,8-13,16-17H2,1-5H3/t18-,20-,23+,24-,25-,26?,29+,30+,31-,32+/m0/s1
• InChI Key: AVXVGYYNQOOFRN-WBKALDGLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₇NO₈
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.33016746 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 1.80

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.07%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	98.91%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.88%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.00%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.99%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.99%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.51%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.94%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.33%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.68%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	91.03%	97.28%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.03%	93.99%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.91%	91.07%
CHEMBL2179	P04062	Beta-glucocerebrosidase	88.32%	85.31%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.91%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.04%	97.14%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	86.32%	94.78%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.01%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.42%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.71%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	80.93%	97.79%
CHEMBL5028	O14672	ADAM10	80.38%	97.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.02%	93.03%

Plants that contains it

• Vitex canescens

Cross-Links

• PubChem: 10438055
• LOTUS: LTS0128740
• wikiData: Q104919896