Simplifungin
| Internal ID | 7154670b-1897-4d83-b7e6-e56d0da22b21 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (2S,3R,12R)-2-amino-3,12-dihydroxyoctadecanoic acid |
| SMILES (Canonical) | CCCCCCC(CCCCCCCCC(C(C(=O)O)N)O)O |
| SMILES (Isomeric) | CCCCCC[C@H](CCCCCCCC[C@H]([C@@H](C(=O)O)N)O)O |
| InChI | InChI=1S/C18H37NO4/c1-2-3-4-9-12-15(20)13-10-7-5-6-8-11-14-16(21)17(19)18(22)23/h15-17,20-21H,2-14,19H2,1H3,(H,22,23)/t15-,16-,17+/m1/s1 |
| InChI Key | YQZPQSWEHQDLFL-ZACQAIPSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H37NO4 |
| Molecular Weight | 331.50 g/mol |
| Exact Mass | 331.27225866 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.90 |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.98% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.58% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.79% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.85% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.16% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.17% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.13% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.33% | 90.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.56% | 93.31% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.74% | 92.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.39% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.25% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.00% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.53% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.24% | 96.47% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.11% | 89.63% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.43% | 90.71% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.22% | 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 | 132838897 |
| LOTUS | LTS0200700 |
| wikiData | Q105352675 |