[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (Z)-octadec-11-enoate
| Internal ID | ebd2ed29-7ebb-46d4-82a5-3a2df3251d35 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Sophorolipids |
| IUPAC Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (Z)-octadec-11-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H54O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(33)41-30-28(26(37)24(35)21(19-32)40-30)42-29-27(38)25(36)23(34)20(18-31)39-29/h7-8,20-21,23-32,34-38H,2-6,9-19H2,1H3/b8-7-/t20-,21-,23-,24-,25+,26+,27-,28-,29+,30+/m1/s1 |
| InChI Key | UEMJZJATCGVZEH-IDQCWBHXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H54O12 |
| Molecular Weight | 606.70 g/mol |
| Exact Mass | 606.36152715 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (Z)-octadec-11-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/983edba0-8534-11ee-97b7-53e31bccb540.jpg "2D Structure of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (Z)-octadec-11-enoate")
| 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 | 98.65% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.62% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.53% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 95.36% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.80% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.34% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.30% | 97.29% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.79% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.84% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.45% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.09% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.16% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.29% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.05% | 96.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.99% | 82.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.85% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.00% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.53% | 93.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.21% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.04% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.52% | 95.50% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.63% | 91.81% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.43% | 89.63% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.08% | 92.32% |
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 | 162927053 |
| LOTUS | LTS0081706 |
| wikiData | Q105271008 |