(4alpha,5alpha,7beta,25S)-7-Hydroxy-4-methyl-3,11-dioxoergosta-8,24(28)-dien-26-oic acid

Details

• Internal ID: 6b78a21a-8be7-40aa-8243-bd8bb4421c88
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives
• IUPAC Name: (2S,6R)-6-[(4S,5S,7S,10S,13R,14R,17R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
• SMILES (Canonical): CC1C2CC(C3=C(C2(CCC1=O)C)C(=O)CC4(C3CCC4C(C)CCC(=C)C(C)C(=O)O)C)O
• SMILES (Isomeric): C[C@H]1[C@@H]2C[C@@H](C3=C([C@]2(CCC1=O)C)C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)[C@H](C)C(=O)O)C)O
• InChI: InChI=1S/C29H42O5/c1-15(17(3)27(33)34)7-8-16(2)19-9-10-20-25-23(31)13-21-18(4)22(30)11-12-28(21,5)26(25)24(32)14-29(19,20)6/h16-21,23,31H,1,7-14H2,2-6H3,(H,33,34)/t16-,17+,18+,19-,20+,21+,23+,28+,29-/m1/s1
• InChI Key: TWISSXUWVGIUBP-IRXLFGEOSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₂O₅
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.30322444 g/mol
• Topological Polar Surface Area (TPSA): 91.70 Ų
• XlogP: 4.90

Synonyms

• 163565-76-2
• CHEMBL3105010
• SCHEMBL11885910
• DTXSID60738099
• (4alpha,5alpha,7beta,25S)-7-Hydroxy-4-methyl-3,11-dioxoergosta-8,24(28)-dien-26-oic acid
• Q27138654

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
CHEMBL4072	P07858	Cathepsin B	97.25%	93.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.22%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.75%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.39%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.39%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	94.84%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.52%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.12%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	89.07%	91.19%
CHEMBL220	P22303	Acetylcholinesterase	88.18%	94.45%
CHEMBL237	P41145	Kappa opioid receptor	87.80%	98.10%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.69%	96.77%
CHEMBL299	P17252	Protein kinase C alpha	87.56%	98.03%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.87%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.67%	91.07%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.60%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.69%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.43%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.19%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.97%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.68%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.05%	93.04%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.55%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.42%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.43%	89.00%
CHEMBL2996	Q05655	Protein kinase C delta	81.16%	97.79%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.12%	95.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.04%	93.56%

Plants that contains it

• Vitis vinifera

Cross-Links

• PubChem: 68150385
• LOTUS: LTS0156039
• wikiData: Q104990991