6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-[(2R)-2-methylbutanoyl]chromen-2-one
| Internal ID | 96271157-5808-4c58-86fc-415e0e87116a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-[(2R)-2-methylbutanoyl]chromen-2-one |
| SMILES (Canonical) | CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C(CC)O)O)CC=C(C)CCC=C(C)C)O |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2[C@@H](CC)O)O)C/C=C(\C)/CCC=C(C)C)O |
| InChI | InChI=1S/C27H36O6/c1-7-17(6)24(30)23-26(32)18(13-12-16(5)11-9-10-15(3)4)25(31)22-19(20(28)8-2)14-21(29)33-27(22)23/h10,12,14,17,20,28,31-32H,7-9,11,13H2,1-6H3/b16-12+/t17-,20-/m1/s1 |
| InChI Key | PVNISOOZUQFLJH-OKBDBCGNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H36O6 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 456.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-[(2R)-2-methylbutanoyl]chromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/7a3033f0-813f-11ee-84ba-b501ffdaa652.jpg "2D Structure of 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-[(2R)-2-methylbutanoyl]chromen-2-one")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.32% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.78% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 98.14% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.02% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 97.49% | 97.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.27% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.47% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.24% | 92.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.04% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.49% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.46% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.40% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.47% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.97% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.62% | 95.56% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.67% | 80.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.40% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.14% | 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.
| Mesua ferrea |
| PubChem | 163186708 |
| LOTUS | LTS0261956 |
| wikiData | Q105215536 |