Chol-8-en-24-oic acid, 3-hydroxy-4-(hydroxymethyl)-4,14-dimethyl-7,11,15-trioxo-, (3beta,4alpha,5alpha)-

Details

• Internal ID: 1a16f8ca-5687-4dbb-9c16-69cff591e8e0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4R)-4-[(3S,4R,5R,10S,13R,14R,17R)-3-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
• SMILES (Canonical): CC(CCC(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(C4(C)CO)O)C)C)C
• SMILES (Isomeric): C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)CO)O)C)C)C
• InChI: InChI=1S/C27H38O7/c1-14(6-7-21(33)34)15-10-20(32)27(5)23-16(29)11-18-24(2,9-8-19(31)25(18,3)13-28)22(23)17(30)12-26(15,27)4/h14-15,18-19,28,31H,6-13H2,1-5H3,(H,33,34)/t14-,15-,18-,19+,24+,25+,26-,27+/m1/s1
• InChI Key: VJIIJXSVQOCMDZ-YXHKETPASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₈O₇
• Molecular Weight: 474.60 g/mol
• Exact Mass: 474.26175355 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 2.10

Synonyms

• (4R)-4-((3S,4R,5R,10S,13R,14R,17R)-3-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta(a)phenanthren-17-yl)pentanoic acid
• (4R)-4-[(3S,4R,5R,10S,13R,14R,17R)-3-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
• RefChem:125603
• Chol-8-en-24-oic acid, 3-hydroxy-4-(hydroxymethyl)-4,14-dimethyl-7,11,15-trioxo-, (3beta,4alpha,5alpha)-
• DTXSID901119449
• 3beta-Hydroxy-4alpha-(hydroxymethyl)-4beta,14-dimethyl-7,11,15-trioxo-5alpha-chol-8-en-24-oic acid
• Chol-8-en-24-oic acid, 3-hydroxy-4-(hydroxymethyl)-4,14-dimethyl-7,11,15-trioxo-, (3I(2),4I+/-,5I+/-)-

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
CHEMBL2581	P07339	Cathepsin D	98.11%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.51%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	92.93%	94.75%
CHEMBL221	P23219	Cyclooxygenase-1	91.08%	90.17%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	89.38%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.31%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	89.20%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.19%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.15%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.65%	82.69%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	86.53%	85.11%
CHEMBL299	P17252	Protein kinase C alpha	86.39%	98.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.78%	95.56%
CHEMBL236	P41143	Delta opioid receptor	84.74%	99.35%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.42%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	83.90%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.61%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.04%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.92%	93.56%
CHEMBL237	P41145	Kappa opioid receptor	82.85%	98.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.75%	100.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.94%	99.15%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	81.75%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.52%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14109379
• LOTUS: LTS0166628
• wikiData: Q105287271