Phytyl oleate

Details

• Internal ID: 902b9be0-f794-4369-852c-0998a4e00610
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Wax esters > Wax monoesters
• IUPAC Name: [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (Z)-octadec-9-enoate
• SMILES (Canonical): CCCCCCCCC=CCCCCCCCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C
• SMILES (Isomeric): CCCCCCCC/C=C\CCCCCCCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C
• InChI: InChI=1S/C38H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31-38(39)40-33-32-37(6)30-24-29-36(5)28-23-27-35(4)26-22-25-34(2)3/h14-15,32,34-36H,7-13,16-31,33H2,1-6H3/b15-14-,37-32+/t35-,36-/m1/s1
• InChI Key: APQYNMFMLJBOIW-FCKJVWLQSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₇₂O₂
• Molecular Weight: 561.00 g/mol
• Exact Mass: 560.55323154 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 16.20

Synonyms

• Phytol oleate
• 2BK5DON0PF
• UNII-2BK5DON0PF
• 57840-35-4
• 9-Octadecenoic acid (9Z)-, (2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl ester
• 9-Octadecenoic acid (Z)-, 3,7,11,15-tetramethyl-2-hexadecenyl ester,(R-(R*,R*-(E)))-
• APQYNMFMLJBOIW-FCKJVWLQSA-N
• DTXSID501317570

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
CHEMBL3060	Q9Y345	Glycine transporter 2	98.50%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	96.39%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.26%	97.29%
CHEMBL2581	P07339	Cathepsin D	95.63%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	94.80%	92.86%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.33%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.16%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.54%	93.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	91.24%	85.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.16%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.90%	96.47%
CHEMBL299	P17252	Protein kinase C alpha	88.66%	98.03%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.16%	100.00%
CHEMBL1907	P15144	Aminopeptidase N	87.78%	93.31%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.21%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	86.66%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.74%	89.34%
CHEMBL221	P23219	Cyclooxygenase-1	84.83%	90.17%
CHEMBL2885	P07451	Carbonic anhydrase III	84.00%	87.45%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.86%	95.71%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.54%	91.81%
CHEMBL340	P08684	Cytochrome P450 3A4	83.04%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.85%	91.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.65%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.58%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.02%	94.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.64%	90.71%
CHEMBL5255	O00206	Toll-like receptor 4	81.19%	92.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.87%	82.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.81%	96.90%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.70%	96.95%
CHEMBL1781	P11387	DNA topoisomerase I	80.50%	97.00%

Plants that contains it

• Goniophlebium mengtzeense

Cross-Links

• PubChem: 13773158
• LOTUS: LTS0193123
• wikiData: Q76423355