12-[5-(1-Hydroxyethyl)pyrrolidin-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoic acid
| Internal ID | 0872a46c-0058-43a3-8e26-87284e66d7da |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Rhamnolipids |
| IUPAC Name | 12-[5-(1-hydroxyethyl)pyrrolidin-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoic acid |
| SMILES (Canonical) | CC(C1CCC(N1)CCCCCCCCCC(CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O)O |
| SMILES (Isomeric) | CC(C1CCC(N1)CCCCCCCCCC(CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O)O |
| InChI | InChI=1S/C24H45NO9/c1-15(27)18-12-11-16(25-18)9-7-5-3-2-4-6-8-10-17(13-20(28)29)33-24-23(32)22(31)21(30)19(14-26)34-24/h15-19,21-27,30-32H,2-14H2,1H3,(H,28,29) |
| InChI Key | FRFNBNWFTRGFNL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H45NO9 |
| Molecular Weight | 491.60 g/mol |
| Exact Mass | 491.30943201 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of 12-[5-(1-Hydroxyethyl)pyrrolidin-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ec5c36f0-854e-11ee-af8f-fdc7170f2e0c.jpg "2D Structure of 12-[5-(1-Hydroxyethyl)pyrrolidin-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoic 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.34% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.04% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.85% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.82% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.45% | 94.45% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 92.91% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.69% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.29% | 97.09% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 89.97% | 97.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.09% | 97.29% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.83% | 96.47% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.05% | 92.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.74% | 98.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.77% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.46% | 100.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 84.56% | 97.06% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.52% | 93.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.91% | 96.21% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.52% | 90.08% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.17% | 95.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.93% | 83.82% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.24% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.79% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.60% | 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.
| Morus alba |
| PubChem | 73078640 |
| LOTUS | LTS0118808 |
| wikiData | Q105000156 |