Epilupeol acetate

Details

• Internal ID: 88b5bf71-c985-403f-bcad-e22c32783910
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
• SMILES (Canonical): CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C
• SMILES (Isomeric): CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C
• InChI: InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23+,24-,25+,26+,27+,29+,30-,31+,32+/m0/s1
• InChI Key: ODSSDTBFHAYYMD-OZDORTEPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₂
• Molecular Weight: 468.80 g/mol
• Exact Mass: 468.396730897 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 10.40

Synonyms

• Isolupenyl acetate
• 3-O-Acetylepilupeol
• Lup-20(29)-en-3-ol, acetate, (3alpha)-
• 6610-54-4
• 3-Epilupenyl acetateacetate
• AKOS040751701
• [(1R,3Ar,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.08%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.90%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.72%	92.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.38%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	88.70%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.54%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.37%	96.38%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	86.13%	96.09%
CHEMBL233	P35372	Mu opioid receptor	85.14%	97.93%
CHEMBL2581	P07339	Cathepsin D	85.06%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.42%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.19%	92.62%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.10%	82.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.85%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.28%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.90%	96.61%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.60%	96.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.38%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.38%	97.09%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	80.26%	98.99%

Plants that contains it

• Artocarpus altilis
• Blainvillea acmella
• Boswellia sacra
• Goniophlebium mengtzeense
• Onoseris gnaphalioides
• Phyllanthus urinaria

Cross-Links

• PubChem: 21155869
• LOTUS: LTS0102246
• wikiData: Q105190007