(13S)-13-hydroxy-13-[(2S,3S)-3-isocyano-3-methyloxiran-2-yl]tridecanoic acid
| Internal ID | ca4b2e3e-cd02-4db3-b530-b2c6ff1ebcf1 |
| IUPAC Name | (13S)-13-hydroxy-13-[(2S,3S)-3-isocyano-3-methyloxiran-2-yl]tridecanoic acid |
| SMILES (Canonical) | CC1(C(O1)C(CCCCCCCCCCCC(=O)O)O)[N+]#[C-] |
| SMILES (Isomeric) | C[C@]1([C@@H](O1)[C@H](CCCCCCCCCCCC(=O)O)O)[N+]#[C-] |
| InChI | InChI=1S/C17H29NO4/c1-17(18-2)16(22-17)14(19)12-10-8-6-4-3-5-7-9-11-13-15(20)21/h14,16,19H,3-13H2,1H3,(H,20,21)/t14-,16-,17-/m0/s1 |
| InChI Key | CPFRNLPNIWVHAU-XIRDDKMYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H29NO4 |
| Molecular Weight | 311.40 g/mol |
| Exact Mass | 311.20965841 g/mol |
| Topological Polar Surface Area (TPSA) | 74.40 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of (13S)-13-hydroxy-13-[(2S,3S)-3-isocyano-3-methyloxiran-2-yl]tridecanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/13s-13-hydroxy-13-2s3s-3-isocyano-3-methyloxiran-2-yltridecanoic-acid.jpg "2D Structure of (13S)-13-hydroxy-13-[(2S,3S)-3-isocyano-3-methyloxiran-2-yl]tridecanoic 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.63% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.33% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.76% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.62% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.70% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.55% | 91.19% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 86.36% | 92.26% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.42% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.28% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.85% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.46% | 94.73% |
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 | 9926753 |
| LOTUS | LTS0102098 |
| wikiData | Q104967491 |