[(2R)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-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]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
Internal ID | a2927c78-4596-437a-b7e9-216362eea5d8 |
Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiacylglycerols |
IUPAC Name | [(2R)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-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]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate |
SMILES (Canonical) | CCCCCC=CCC=CCCCCCCCC(=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) | CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](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)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC |
InChI | InChI=1S/C51H86O15/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/h5,7,11-14,17-20,39-41,44-52,55-60H,3-4,6,8-10,15-16,21-38H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-/t39-,40+,41+,44-,45-,46-,47-,48+,49+,50+,51-/m0/s1 |
InChI Key | OHMFSKZMPVONKQ-JEBINUAUSA-N |
Popularity | 0 references in papers |
Molecular Formula | C51H86O15 |
Molecular Weight | 939.20 g/mol |
Exact Mass | 938.59667203 g/mol |
Topological Polar Surface Area (TPSA) | 231.00 Ų |
XlogP | 8.50 |
There are no found synonyms. |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
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% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Capsicum annuum |
PubChem | 162909527 |
LOTUS | LTS0021470 |
wikiData | Q105192145 |