(2R,6R)-6-[(3R,4S,5S,10S,12R,13R,14R,17R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid

Details

• Internal ID: 60c4b754-fd32-4067-888e-89a1437b9393
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives
• IUPAC Name: (2R,6R)-6-[(3R,4S,5S,10S,12R,13R,14R,17R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
• SMILES (Canonical): CC1C(CCC2(C1CC(=O)C3=C2C(=O)C(C4(C3CCC4C(C)CCC(=C)C(C)C(=O)O)C)O)C)O
• SMILES (Isomeric): C[C@@H]1[C@@H](CC[C@]2([C@H]1CC(=O)C3=C2C(=O)[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)[C@@H](C)C(=O)O)C)O)C)O
• InChI: InChI=1S/C29H42O6/c1-14(16(3)27(34)35)7-8-15(2)18-9-10-19-23-22(31)13-20-17(4)21(30)11-12-28(20,5)24(23)25(32)26(33)29(18,19)6/h15-21,26,30,33H,1,7-13H2,2-6H3,(H,34,35)/t15-,16-,17+,18-,19+,20+,21-,26+,28+,29-/m1/s1
• InChI Key: LVFHKUZOQUATIE-AJVWHGDVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₂O₆
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.29813906 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 5.00

Synonyms

• SCHEMBL11885906

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
CHEMBL221	P23219	Cyclooxygenase-1	98.02%	90.17%
CHEMBL2581	P07339	Cathepsin D	97.44%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	96.96%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.86%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.55%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.17%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.72%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.68%	93.00%
CHEMBL237	P41145	Kappa opioid receptor	91.27%	98.10%
CHEMBL233	P35372	Mu opioid receptor	87.56%	97.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.13%	93.56%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	86.01%	92.78%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.96%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.91%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.33%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.26%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.65%	96.47%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.87%	97.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.54%	93.04%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.09%	91.24%
CHEMBL1902	P62942	FK506-binding protein 1A	81.05%	97.05%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.37%	91.07%
CHEMBL5255	O00206	Toll-like receptor 4	80.27%	92.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.20%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 68150383
• LOTUS: LTS0044994
• wikiData: Q105157823