[(2S)-3-hydroxy-3-methyl-2-[5-(3-methylbut-2-enyl)-1H-indol-3-yl]butyl] (9Z,12Z)-octadeca-9,12-dienoate
| Internal ID | c9bc8498-6180-4334-af7a-4eb4d47c4df4 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | [(2S)-3-hydroxy-3-methyl-2-[5-(3-methylbut-2-enyl)-1H-indol-3-yl]butyl] (9Z,12Z)-octadeca-9,12-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H55NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(38)40-28-33(36(4,5)39)32-27-37-34-25-24-30(26-31(32)34)23-22-29(2)3/h10-11,13-14,22,24-27,33,37,39H,6-9,12,15-21,23,28H2,1-5H3/b11-10-,14-13-/t33-/m1/s1 |
| InChI Key | OPILOFNLXORAKR-PUMQNLCOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H55NO3 |
| Molecular Weight | 549.80 g/mol |
| Exact Mass | 549.41819462 g/mol |
| Topological Polar Surface Area (TPSA) | 62.30 Ų |
| XlogP | 10.60 |
| There are no found synonyms. |
![2D Structure of [(2S)-3-hydroxy-3-methyl-2-[5-(3-methylbut-2-enyl)-1H-indol-3-yl]butyl] (9Z,12Z)-octadeca-9,12-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/a378ba40-8568-11ee-8274-617183026743.jpg "2D Structure of [(2S)-3-hydroxy-3-methyl-2-[5-(3-methylbut-2-enyl)-1H-indol-3-yl]butyl] (9Z,12Z)-octadeca-9,12-dienoate")
| 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 | 99.23% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.22% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 99.04% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.94% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.27% | 91.11% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.76% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.75% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.23% | 97.29% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.76% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.54% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.47% | 96.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.05% | 97.79% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.93% | 97.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.43% | 96.90% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.92% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.59% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.19% | 91.49% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.90% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.60% | 86.33% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 85.53% | 92.68% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.30% | 95.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.85% | 92.86% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.77% | 90.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.19% | 92.88% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.03% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.92% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.04% | 94.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.55% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.12% | 94.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.10% | 91.81% |
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.
| Hexalobus crispiflorus |
| PubChem | 162853764 |
| LOTUS | LTS0100229 |
| wikiData | Q105196323 |