13-[6-(Acetyloxymethyl)-3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxydocosanoic acid
| Internal ID | 8f1bef54-9571-4a59-95ab-ae6457bc77fa |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Sophorolipids |
| IUPAC Name | 13-[6-(acetyloxymethyl)-3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxydocosanoic acid |
| SMILES (Canonical) | CCCCCCCCCC(CCCCCCCCCCCC(=O)O)OC1C(C(C(C(O1)COC(=O)C)O)O)OC2C(C(C(C(O2)COC(=O)C)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCC(CCCCCCCCCCCC(=O)O)OC1C(C(C(C(O1)COC(=O)C)O)O)OC2C(C(C(C(O2)COC(=O)C)O)O)O |
| InChI | InChI=1S/C38H68O15/c1-4-5-6-7-11-14-17-20-27(21-18-15-12-9-8-10-13-16-19-22-30(41)42)50-38-36(34(46)32(44)29(52-38)24-49-26(3)40)53-37-35(47)33(45)31(43)28(51-37)23-48-25(2)39/h27-29,31-38,43-47H,4-24H2,1-3H3,(H,41,42) |
| InChI Key | LGIFCELMJBBHMO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H68O15 |
| Molecular Weight | 764.90 g/mol |
| Exact Mass | 764.45582146 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of 13-[6-(Acetyloxymethyl)-3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxydocosanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c1b7dcb0-85f5-11ee-98e0-67c3c9ec8c43.jpg "2D Structure of 13-[6-(Acetyloxymethyl)-3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxydocosanoic acid")
| 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 | 97.93% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.25% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.43% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 95.90% | 92.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.02% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.73% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.08% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.93% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.86% | 85.94% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.26% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.75% | 94.73% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.02% | 95.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.29% | 97.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.95% | 97.25% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 85.74% | 92.26% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.29% | 96.47% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.96% | 83.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.69% | 91.19% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 84.61% | 97.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.29% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.16% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.89% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.58% | 96.90% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.26% | 96.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.79% | 82.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.20% | 96.00% |
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.
| There are no matching plants. |
| PubChem | 658 |
| LOTUS | LTS0084361 |
| wikiData | Q105151370 |