[2-Hex-3-enoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] dodecanoate

Details

• Internal ID: 50baade1-41cc-4ea9-80d5-33950eac349b
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiacylglycerols
• IUPAC Name: [2-hex-3-enoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] dodecanoate
• SMILES (Canonical): CCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC(=O)CC=CCC
• SMILES (Isomeric): CCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC(=O)CC=CCC
• InChI: InChI=1S/C33H58O15/c1-3-5-7-8-9-10-11-12-14-15-24(35)43-18-21(46-25(36)16-13-6-4-2)19-44-32-31(42)29(40)27(38)23(48-32)20-45-33-30(41)28(39)26(37)22(17-34)47-33/h6,13,21-23,26-34,37-42H,3-5,7-12,14-20H2,1-2H3
• InChI Key: WMXPZMBCAXYUAO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₈O₁₅
• Molecular Weight: 694.80 g/mol
• Exact Mass: 694.37757114 g/mol
• Topological Polar Surface Area (TPSA): 231.00 Ų
• XlogP: 2.20

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	98.39%	99.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	97.32%	85.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.23%	96.09%
CHEMBL5255	O00206	Toll-like receptor 4	96.11%	92.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.95%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.11%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.99%	97.29%
CHEMBL299	P17252	Protein kinase C alpha	90.98%	98.03%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.39%	83.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.16%	96.61%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.51%	92.08%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.32%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	87.39%	94.73%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.15%	95.17%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	86.91%	92.32%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.70%	96.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.50%	92.86%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.54%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.08%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.69%	82.50%
CHEMBL2996	Q05655	Protein kinase C delta	84.57%	97.79%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.38%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.88%	100.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.80%	91.81%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.51%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.89%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.19%	94.33%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 85165479
• LOTUS: LTS0130911
• wikiData: Q105308907