(4S)-4-[(Z)-3-hydroxyoctadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate
| Internal ID | a2fa1fad-2919-49e4-a877-03adc6b6621a |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives |
| IUPAC Name | (4S)-4-[(Z)-3-hydroxyoctadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate |
| SMILES (Canonical) | CCCCCCCCC=CCCCCCC(CC(=O)OC(CCC(=O)[O-])[N+](C)(C)C)O |
| SMILES (Isomeric) | CCCCCCCC/C=C\CCCCCC(CC(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C)O |
| InChI | InChI=1S/C25H47NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)21-25(30)31-23(26(2,3)4)19-20-24(28)29/h12-13,22-23,27H,5-11,14-21H2,1-4H3/b13-12-/t22?,23-/m0/s1 |
| InChI Key | ARMIMRSBKXMKOF-QXZRMERTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H47NO5 |
| Molecular Weight | 441.60 g/mol |
| Exact Mass | 441.34542360 g/mol |
| Topological Polar Surface Area (TPSA) | 86.70 Ų |
| XlogP | 7.00 |
| CHEBI:171575 |
| (4S)-4-[(Z)-3-hydroxyoctadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate |
![2D Structure of (4S)-4-[(Z)-3-hydroxyoctadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/4s-4-z-3-hydroxyoctadec-9-enoyloxy-4-trimethylazaniumylbutanoate.jpg "2D Structure of (4S)-4-[(Z)-3-hydroxyoctadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate")
| 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 | 98.69% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.91% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.33% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.42% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.33% | 92.86% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 94.25% | 91.81% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.76% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.03% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.16% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.96% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.19% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.46% | 93.31% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.97% | 89.34% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.61% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.38% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.09% | 94.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.04% | 96.47% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.01% | 97.00% |
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.
| Dioscorea alata |
| Secale cereale |
| PubChem | 53481699 |
| LOTUS | LTS0034217 |
| wikiData | Q104917421 |