6-Oxocampestanol

Details

• Internal ID: 9eb2a9c4-5e45-4bc0-a6c2-16dfd7b69ed6
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
• IUPAC Name: (3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
• SMILES (Canonical): CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(C4)O)C)C
• SMILES (Isomeric): C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
• InChI: InChI=1S/C28H48O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-25,29H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,24+,25-,27-,28-/m1/s1
• InChI Key: NBJZGNFIZZWBOJ-JSHJXQBASA-N
• Popularity: 35 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₈O₂
• Molecular Weight: 416.70 g/mol
• Exact Mass: 416.365430770 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 8.00

Synonyms

• 6-oxo-campestan-3beta-ol
• 168113-32-4
• (3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
• oxocampestanol
• SCHEMBL1517834
• CHEBI:20747
• 6-oxo-5alpha-campestan-3beta-ol
• LMST01030133
• (24R)-3beta-hydroxy-5alpha-ergostan-6-one
• Q27109350

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.42%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.51%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.24%	97.09%
CHEMBL2581	P07339	Cathepsin D	93.39%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.38%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.30%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.79%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.20%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	87.80%	95.93%
CHEMBL3837	P07711	Cathepsin L	87.05%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	86.13%	90.17%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.95%	93.04%
CHEMBL237	P41145	Kappa opioid receptor	85.36%	98.10%
CHEMBL238	Q01959	Dopamine transporter	84.86%	95.88%
CHEMBL299	P17252	Protein kinase C alpha	84.68%	98.03%
CHEMBL2179	P04062	Beta-glucocerebrosidase	84.43%	85.31%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.41%	95.56%
CHEMBL1871	P10275	Androgen Receptor	83.79%	96.43%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.30%	95.58%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.63%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.58%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.40%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	81.18%	97.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.18%	93.56%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.96%	92.78%

Plants that contains it

• Catharanthus roseus

Cross-Links

• PubChem: 16061347
• LOTUS: LTS0083204
• wikiData: Q27109350