[17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Details

• Internal ID: 8e9c6228-0ce2-4537-92d8-f5fbcc625a62
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES (Canonical): CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)C(C)C
• SMILES (Isomeric): CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)C(C)C
• InChI: InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-11,20-21,23,25-29H,8,12-19H2,1-7H3
• InChI Key: IZEUIYYDWBKERE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀O₂
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.381080833 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 9.10

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.13%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.35%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.97%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.68%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.23%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.45%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.48%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.69%	93.56%
CHEMBL236	P41143	Delta opioid receptor	87.17%	99.35%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.00%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.08%	95.93%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.07%	95.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.86%	97.09%
CHEMBL255	P29275	Adenosine A2b receptor	83.88%	98.59%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.65%	96.95%
CHEMBL5028	O14672	ADAM10	83.41%	97.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.73%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.54%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.46%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.94%	99.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.88%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.55%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.24%	89.00%

Plants that contains it

• Baccharoides anthelmintica
• Cajanus cajan
• Commiphora kataf
• Digitalis purpurea
• Dioscorea polystachya
• Helichrysum stoechas
• Kallstroemia maxima
• Litsea sericea
• Prunus zippeliana
• Sambucus nigra
• Serjania triquetra
• Teucrium abutiloides
• Wrightia tinctoria
• Zea mays

Cross-Links

• PubChem: 15921
• LOTUS: LTS0242194
• wikiData: Q105123159