methyl (4S,5E,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-octadec-9-enoyl]oxymethyl]oxan-2-yl]oxy-4H-pyran-3-carboxylate

Details

• Internal ID: d0496d75-8756-4c89-9438-8a4993a2947e
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: methyl (4S,5E,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-octadec-9-enoyl]oxymethyl]oxan-2-yl]oxy-4H-pyran-3-carboxylate
• SMILES (Canonical): CCCCCCCCC=CCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2C(=CC)C(C(=CO2)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O)O)O)O
• SMILES (Isomeric): CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2/C(=C/C)/[C@@H](C(=CO2)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O)O)O)O
• InChI: InChI=1S/C43H64O13/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-36(45)53-29-35-38(47)39(48)40(49)43(55-35)56-42-32(5-2)33(34(28-54-42)41(50)51-3)27-37(46)52-26-25-30-21-23-31(44)24-22-30/h5,12-13,21-24,28,33,35,38-40,42-44,47-49H,4,6-11,14-20,25-27,29H2,1-3H3/b13-12+,32-5+/t33-,35+,38+,39-,40+,42-,43-/m0/s1
• InChI Key: MWUYCBORLRLZMO-NSCVCSAUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₄O₁₃
• Molecular Weight: 789.00 g/mol
• Exact Mass: 788.43469209 g/mol
• Topological Polar Surface Area (TPSA): 188.00 Ų
• XlogP: 7.40

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	99.25%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.45%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.09%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.80%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.85%	95.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.99%	92.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.71%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	93.41%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.49%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	92.10%	92.50%
CHEMBL2996	Q05655	Protein kinase C delta	91.19%	97.79%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	91.04%	95.64%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.90%	100.00%
CHEMBL3891	P07384	Calpain 1	88.86%	93.04%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.27%	96.90%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.67%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.99%	94.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.01%	90.71%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.89%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.87%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.55%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.31%	89.00%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.43%	80.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.19%	100.00%
CHEMBL5957	P21589	5'-nucleotidase	80.15%	97.78%

Plants that contains it

• Jasminum polyanthum

Cross-Links

• PubChem: 102063090
• LOTUS: LTS0121318
• wikiData: Q105173812