[(2R,4R,5S,6R)-3,3,4,5-tetrahydroxy-2-propoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

Details

• Internal ID: 4e1587f8-f831-4437-be89-4965ba300300
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [(2R,4R,5S,6R)-3,3,4,5-tetrahydroxy-2-propoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• SMILES (Canonical): CCCOC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)(O)OC(=O)CCCCCCCC=CCC=CCC=CCC)(O)O
• SMILES (Isomeric): CCCO[C@H]1C([C@]([C@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)(O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)(O)O
• InChI: InChI=1S/C33H56O14/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(35)47-33(42)29(39)24(46-31(32(33,40)41)43-20-4-2)22-44-30-28(38)27(37)26(36)23(21-34)45-30/h5-6,8-9,11-12,23-24,26-31,34,36-42H,3-4,7,10,13-22H2,1-2H3/b6-5-,9-8-,12-11-/t23-,24-,26+,27+,28+,29+,30+,31-,33-/m1/s1
• InChI Key: JWMITOKTALGFJL-QQNQLOICSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₆O₁₄
• Molecular Weight: 676.80 g/mol
• Exact Mass: 676.36700646 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: 2.40

Synonyms

• 3'-O-Linolenoylglyceryl 6-O-galactopyranosyl-galactopyranoside
• beta-D-Galactopyranoside, 2-hydroxy-3-((1-oxo-9,12,15-octadecatrienyl)oxy)propyl 6-O-alpha-D-galactopyranosyl-, (S-(Z,Z,Z))-
• E88964

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.44%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.00%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.46%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.05%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	91.86%	92.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.31%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	87.74%	90.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.39%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.92%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.88%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.50%	89.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	84.28%	92.32%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.03%	96.90%
CHEMBL230	P35354	Cyclooxygenase-2	83.68%	89.63%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.67%	94.45%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.47%	92.86%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.26%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.22%	91.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.18%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.07%	95.50%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.04%	80.33%

Plants that contains it

• Premna microphylla
• Zingiber officinale

Cross-Links

• PubChem: 6450152
• LOTUS: LTS0174462
• wikiData: Q105136222