[2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

Details

• Internal ID: 4977cf1c-6f98-4ae9-a405-85fc540895fb
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosylmonoacylglycerols
• IUPAC Name: [2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES (Canonical): CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
• SMILES (Isomeric): CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O
• InChI: InChI=1S/C33H58O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h6-7,9-10,22-24,26-35,37-42H,2-5,8,11-21H2,1H3/b7-6-,10-9-/t22?,23-,24-,26+,27+,28+,29+,30-,31-,32-,33+/m1/s1
• InChI Key: UHISGSDYAIIBMO-OCOVFIGMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₈O₁₄
• Molecular Weight: 678.80 g/mol
• Exact Mass: 678.38265652 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: 1.90

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	99.06%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.25%	96.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	97.46%	85.94%
CHEMBL2581	P07339	Cathepsin D	96.96%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.31%	97.29%
CHEMBL5255	O00206	Toll-like receptor 4	92.66%	92.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.38%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.18%	92.08%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.15%	96.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.46%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.66%	92.86%
CHEMBL3401	O75469	Pregnane X receptor	87.24%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.51%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.11%	97.25%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.56%	94.33%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	85.23%	92.32%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.22%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.78%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.12%	89.00%
CHEMBL230	P35354	Cyclooxygenase-2	83.02%	89.63%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.19%	96.47%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.38%	82.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.26%	86.33%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.03%	83.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.95%	97.09%

Plants that contains it

• Zingiber officinale

Cross-Links

• PubChem: 5317594
• LOTUS: LTS0076749
• wikiData: Q105272912