[4-hydroxy-3-methyl-5-[(2E,6E,10Z,14R)-11,14,15-trihydroxy-3,7,15-trimethylhexadeca-2,6,10-trienyl]phenyl] (Z)-octadec-9-enoate
| Internal ID | c7387657-08fc-4136-bd53-c8a70325d555 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | [4-hydroxy-3-methyl-5-[(2E,6E,10Z,14R)-11,14,15-trihydroxy-3,7,15-trimethylhexadeca-2,6,10-trienyl]phenyl] (Z)-octadec-9-enoate |
| SMILES (Canonical) | CCCCCCCCC=CCCCCCCCC(=O)OC1=CC(=C(C(=C1)C)O)CC=C(C)CCC=C(C)CCC=C(CCC(C(C)(C)O)O)O |
| SMILES (Isomeric) | CCCCCCCC/C=C\CCCCCCCC(=O)OC1=CC(=C(C(=C1)C)O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(/CC[C@H](C(C)(C)O)O)\O |
| InChI | InChI=1S/C44H72O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-42(47)50-40-33-37(4)43(48)38(34-40)30-29-36(3)25-22-24-35(2)26-23-27-39(45)31-32-41(46)44(5,6)49/h14-15,24,27,29,33-34,41,45-46,48-49H,7-13,16-23,25-26,28,30-32H2,1-6H3/b15-14-,35-24+,36-29+,39-27-/t41-/m1/s1 |
| InChI Key | PCFXOLPWMLAECV-BGURKGPMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C44H72O6 |
| Molecular Weight | 697.00 g/mol |
| Exact Mass | 696.53289001 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 13.20 |
| There are no found synonyms. |
![2D Structure of [4-hydroxy-3-methyl-5-[(2E,6E,10Z,14R)-11,14,15-trihydroxy-3,7,15-trimethylhexadeca-2,6,10-trienyl]phenyl] (Z)-octadec-9-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/49bbc230-8689-11ee-83a4-958c76d58896.jpg "2D Structure of [4-hydroxy-3-methyl-5-[(2E,6E,10Z,14R)-11,14,15-trihydroxy-3,7,15-trimethylhexadeca-2,6,10-trienyl]phenyl] (Z)-octadec-9-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 99.32% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.05% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.99% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.30% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.00% | 94.73% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 94.80% | 92.68% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.06% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.65% | 93.56% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 90.06% | 93.18% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.79% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.64% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.49% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.09% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.09% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.15% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.51% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.41% | 90.71% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.31% | 94.62% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.31% | 97.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.26% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.01% | 89.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.88% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.35% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163186846 |
| LOTUS | LTS0198302 |
| wikiData | Q105205703 |