Cynanester A

Details

• Internal ID: 13fec171-d592-469c-b370-8b697a1c4205
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(1R,3aR,5aR,5bR,7aR,9S,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] hexanoate
• InChI: InChI=1S/C36H60O2/c1-10-11-12-13-30(37)38-29-18-20-34(7)27(32(29,4)5)17-21-36(9)28(34)15-14-26-31-25(24(2)3)16-19-33(31,6)22-23-35(26,36)8/h25-29,31H,2,10-23H2,1,3-9H3/t25-,26+,27-,28+,29-,31+,33+,34-,35+,36+/m0/s1
• InChI Key: RDMVPOZYOLCBLH-VQFBUESHSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₀O₂
• Molecular Weight: 524.90 g/mol
• Exact Mass: 524.45933115 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 12.40

Synonyms

• 143502-52-7
• Lup-20(29)-en-3-ol, hexanoate, (3beta)-
• CHEMBL3798224
• DTXSID30931919
• Lup-20(29)-en-3-yl hexanoate
• AKOS040751361
• [(1R,3aR,5aR,5bR,7aR,9S,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] hexanoate

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.11%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.33%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	95.66%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.42%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.97%	98.95%
CHEMBL299	P17252	Protein kinase C alpha	92.58%	98.03%
CHEMBL5255	O00206	Toll-like receptor 4	91.53%	92.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.48%	82.69%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.89%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.84%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.64%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.32%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.97%	96.38%
CHEMBL240	Q12809	HERG	89.85%	89.76%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.25%	92.94%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	89.15%	82.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.10%	92.86%
CHEMBL233	P35372	Mu opioid receptor	88.12%	97.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.55%	96.61%
CHEMBL340	P08684	Cytochrome P450 3A4	87.27%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.40%	92.62%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.26%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.65%	96.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.51%	91.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.46%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.93%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.83%	95.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.68%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.87%	97.09%
CHEMBL4302	P08183	P-glycoprotein 1	82.02%	92.98%
CHEMBL202	P00374	Dihydrofolate reductase	80.78%	89.92%

Plants that contains it

• Cnidoscolus vitifolius

Cross-Links

• PubChem: 132563
• LOTUS: LTS0059576
• wikiData: Q82907534