(19-Acetyloxy-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) benzoate
| Internal ID | 382183e5-410b-4e13-9dda-105750364dd3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids > Hetisine-type diterpenoid alkaloids |
| IUPAC Name | (19-acetyloxy-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) benzoate |
| SMILES (Canonical) | CC(=O)OC1C2CC3C4C56C1C3(CC7C5C(CC(C6)OC(=O)C8=CC=CC=C8)(CN74)C)C(C2=C)O |
| SMILES (Isomeric) | CC(=O)OC1C2CC3C4C56C1C3(CC7C5C(CC(C6)OC(=O)C8=CC=CC=C8)(CN74)C)C(C2=C)O |
| InChI | InChI=1S/C29H33NO5/c1-14-18-9-19-24-29-11-17(35-26(33)16-7-5-4-6-8-16)10-27(3)13-30(24)20(22(27)29)12-28(19,25(14)32)23(29)21(18)34-15(2)31/h4-8,17-25,32H,1,9-13H2,2-3H3 |
| InChI Key | XYLKXVHDRPLYCH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H33NO5 |
| Molecular Weight | 475.60 g/mol |
| Exact Mass | 475.23587315 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of (19-Acetyloxy-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/efc5e1b0-8692-11ee-a600-db1d00c6be4b.jpg "2D Structure of (19-Acetyloxy-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.14% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.64% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.97% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.50% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.59% | 91.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.04% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.87% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.30% | 90.17% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 88.02% | 97.53% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.12% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.54% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.02% | 91.19% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 84.45% | 94.97% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.93% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.81% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 81.69% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.71% | 89.00% |
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.
| Aconitum japonicum |
| PubChem | 162910875 |
| LOTUS | LTS0123084 |
| wikiData | Q105344549 |