[3-Benzyl-9-hydroxy-6,8,10,12,14,16-hexamethyl-17-(4-methylhexan-2-yl)-2,5-dioxo-1-oxa-4-azacycloheptadeca-6,10,14-trien-13-yl] acetate
| Internal ID | 86f39bd7-7f47-4f5b-8a5f-33f3a112c039 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [3-benzyl-9-hydroxy-6,8,10,12,14,16-hexamethyl-17-(4-methylhexan-2-yl)-2,5-dioxo-1-oxa-4-azacycloheptadeca-6,10,14-trien-13-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H55NO6/c1-11-22(2)17-25(5)35-28(8)20-27(7)34(43-30(10)39)26(6)18-23(3)33(40)24(4)19-29(9)36(41)38-32(37(42)44-35)21-31-15-13-12-14-16-31/h12-16,18-20,22,24-26,28,32-35,40H,11,17,21H2,1-10H3,(H,38,41) |
| InChI Key | WIRRTALUVUQONX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H55NO6 |
| Molecular Weight | 609.80 g/mol |
| Exact Mass | 609.40293847 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 7.40 |
| There are no found synonyms. |
![2D Structure of [3-Benzyl-9-hydroxy-6,8,10,12,14,16-hexamethyl-17-(4-methylhexan-2-yl)-2,5-dioxo-1-oxa-4-azacycloheptadeca-6,10,14-trien-13-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/831029f0-8534-11ee-8fdc-970294f0d7a5.jpg "2D Structure of [3-Benzyl-9-hydroxy-6,8,10,12,14,16-hexamethyl-17-(4-methylhexan-2-yl)-2,5-dioxo-1-oxa-4-azacycloheptadeca-6,10,14-trien-13-yl] acetate")
| 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 | 99.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.23% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.21% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.53% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.21% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.79% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.31% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.01% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.20% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.80% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.83% | 99.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.59% | 94.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.69% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.29% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.63% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.45% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.95% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.65% | 90.08% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.01% | 97.64% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.73% | 83.82% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 80.56% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.19% | 96.95% |
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 | 76513446 |
| LOTUS | LTS0096449 |
| wikiData | Q104200259 |