CID 73797074

Details

• Internal ID: 9d3ef197-9ba9-4105-87b9-e635c76eefd8
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• SMILES (Canonical): CC1CC2(CC(C3(O2)CCC4(C3(CCC56C4CCC7C5(C6)CCC(C7(C)C)OC)C)C)C)OC1=O
• SMILES (Isomeric): CC1CC2(CC(C3(O2)CCC4(C3(CCC56C4CCC7C5(C6)CCC(C7(C)C)OC)C)C)C)OC1=O
• InChI: InChI=1S/C31H48O4/c1-19-16-30(34-24(19)32)17-20(2)31(35-30)15-12-26(5)22-9-8-21-25(3,4)23(33-7)10-11-28(21)18-29(22,28)14-13-27(26,31)6/h19-23H,8-18H2,1-7H3
• InChI Key: ABPDEYSUVLXYCB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₈O₄
• Molecular Weight: 484.70 g/mol
• Exact Mass: 484.35526001 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 7.40

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.96%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.99%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.61%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.87%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.96%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.87%	97.14%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.64%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.90%	97.09%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.95%	82.38%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	85.79%	94.78%
CHEMBL1871	P10275	Androgen Receptor	84.25%	96.43%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.22%	90.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.77%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.70%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.19%	89.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.94%	96.38%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.24%	94.80%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.04%	92.88%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.93%	95.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.05%	82.69%

Plants that contains it

• Abies alba

Cross-Links

• PubChem: 73797074
• LOTUS: LTS0115734
• wikiData: Q104908743