Operculinic Acid
| Internal ID | a80814cc-54db-40df-b501-8253248c8469 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H82O24/c1-6-7-13-16-24(17-14-11-9-8-10-12-15-18-26(48)49)65-45-40(32(55)28(51)21(3)62-45)69-43-36(59)33(56)38(22(4)63-43)68-46-41(70-44-35(58)31(54)29(52)25(19-47)66-44)37(60)39(23(5)64-46)67-42-34(57)30(53)27(50)20(2)61-42/h20-25,27-47,50-60H,6-19H2,1-5H3,(H,48,49)/t20-,21+,22-,23-,24-,25+,27-,28-,29+,30+,31-,32-,33-,34+,35+,36+,37+,38-,39-,40+,41+,42-,43-,44-,45-,46-/m0/s1 |
| InChI Key | CTJBSYIHBJDBEI-OKDJOHEESA-N |
| Popularity | 12 references in papers |
| Molecular Formula | C46H82O24 |
| Molecular Weight | 1019.10 g/mol |
| Exact Mass | 1018.51960348 g/mol |
| Topological Polar Surface Area (TPSA) | 372.00 Ų |
| XlogP | -0.80 |
| RefChem:168337 |
| CHEMBL506855 |
| SCHEMBL31559129 |
| 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 | 98.25% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.03% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.55% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.56% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 94.23% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.99% | 93.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.26% | 97.36% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.50% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.06% | 97.29% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 88.53% | 97.86% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.19% | 94.73% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 85.01% | 85.94% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.32% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.22% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.37% | 100.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.15% | 92.32% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.63% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.09% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.58% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.28% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.27% | 86.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.19% | 92.86% |
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.
| Ipomoea leptophylla |
| PubChem | 44584575 |
| LOTUS | LTS0120206 |
| wikiData | Q104969829 |