[1-Octadeca-9,12,15-trienoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] octadecanoate

Details

• Internal ID: a3dd2572-64aa-4eb2-ad43-37b9de6226bd
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiacylglycerols
• IUPAC Name: [1-octadeca-9,12,15-trienoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] octadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCCCC(=O)OC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)COC(=O)CCCCCCCC=CCC=CCC=CCC
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCC(=O)OC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)COC(=O)CCCCCCCC=CCC=CCC=CCC
• InChI: InChI=1S/C51H90O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5,7,11,13,17,19,39-41,44-52,55-60H,3-4,6,8-10,12,14-16,18,20-38H2,1-2H3
• InChI Key: KBUXWNKBBLBNJM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₉₀O₁₅
• Molecular Weight: 943.20 g/mol
• Exact Mass: 942.62797216 g/mol
• Topological Polar Surface Area (TPSA): 231.00 Ų
• XlogP: 10.20

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
CHEMBL3060	Q9Y345	Glycine transporter 2	99.12%	99.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	97.25%	85.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.07%	96.09%
CHEMBL5255	O00206	Toll-like receptor 4	96.35%	92.50%
CHEMBL2581	P07339	Cathepsin D	95.94%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.07%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.80%	92.08%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.30%	96.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.13%	83.00%
CHEMBL3401	O75469	Pregnane X receptor	86.83%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.27%	97.29%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	85.97%	92.32%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.57%	92.86%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.15%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.07%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.71%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.87%	96.61%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.64%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.44%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.29%	96.47%
CHEMBL221	P23219	Cyclooxygenase-1	83.03%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.31%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.23%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.76%	86.33%
CHEMBL299	P17252	Protein kinase C alpha	80.41%	98.03%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.14%	94.80%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 132997676
• LOTUS: LTS0147811
• wikiData: Q105138537