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

Details

• Internal ID: d97678a9-4225-4ab3-9d05-3e2baeb9a62c
• 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: (2S,6R)-6-[(4R,5R,7S,10S,13R,14R,17R)-4,7-dihydroxy-4,10,13-trimethyl-3,11-dioxo-1,2,5,6,7,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
• SMILES (Canonical): CC(CCC(=C)C(C)C(=O)O)C1CCC2C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)O)C)O)C
• SMILES (Isomeric): C[C@H](CCC(=C)[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)[C@]4(C)O)C)O)C
• InChI: InChI=1S/C29H42O6/c1-15(17(3)26(33)34)7-8-16(2)18-9-10-19-24-20(30)13-22-27(4,12-11-23(32)29(22,6)35)25(24)21(31)14-28(18,19)5/h16-20,22,30,35H,1,7-14H2,2-6H3,(H,33,34)/t16-,17+,18-,19+,20+,22-,27+,28-,29-/m1/s1
• InChI Key: UPCGWWQEYSWYOT-GGOZJRRVSA-N
• Popularity: 1 reference 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: 4.00

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
CHEMBL221	P23219	Cyclooxygenase-1	97.12%	90.17%
CHEMBL2581	P07339	Cathepsin D	95.59%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.30%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.58%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	92.40%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.79%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.32%	97.09%
CHEMBL4072	P07858	Cathepsin B	90.69%	93.67%
CHEMBL220	P22303	Acetylcholinesterase	90.64%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.61%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.17%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.23%	93.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.13%	95.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.33%	96.38%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.74%	93.04%
CHEMBL237	P41145	Kappa opioid receptor	84.65%	98.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.54%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.11%	91.07%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.70%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.89%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.79%	82.69%
CHEMBL299	P17252	Protein kinase C alpha	82.72%	98.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.62%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.38%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.46%	93.03%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.71%	95.00%
CHEMBL2996	Q05655	Protein kinase C delta	80.34%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76310174
• LOTUS: LTS0095640
• wikiData: Q105276710