(7-Ethyl-2,11-dihydroxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-14-yl) acetate
| Internal ID | 3b2006ce-3602-4451-b3fd-e29766c5f7f2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids |
| IUPAC Name | (7-ethyl-2,11-dihydroxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-14-yl) acetate |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2CC(C31)C56C4C(C(CC5)C(=C)C6O)OC(=O)C)O)C |
| SMILES (Isomeric) | CCN1CC2(CCC(C34C2CC(C31)C56C4C(C(CC5)C(=C)C6O)OC(=O)C)O)C |
| InChI | InChI=1S/C24H35NO4/c1-5-25-11-22(4)8-7-17(27)24-16(22)10-15(20(24)25)23-9-6-14(12(2)21(23)28)18(19(23)24)29-13(3)26/h14-21,27-28H,2,5-11H2,1,3-4H3 |
| InChI Key | WYDGCJLTZZIEHA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H35NO4 |
| Molecular Weight | 401.50 g/mol |
| Exact Mass | 401.25660860 g/mol |
| Topological Polar Surface Area (TPSA) | 70.00 Ų |
| XlogP | 1.80 |
| 111509-08-1 |
![2D Structure of (7-Ethyl-2,11-dihydroxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-14-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/319aebb0-844f-11ee-ac2f-bdfddcf616ca.jpg "2D Structure of (7-Ethyl-2,11-dihydroxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-14-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.91% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.73% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.28% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.22% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.07% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.90% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.67% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.57% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.96% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.54% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.47% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.38% | 94.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.32% | 97.21% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.00% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.27% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.49% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.90% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.31% | 95.58% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.78% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.50% | 86.33% |
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 barbatum |
| PubChem | 53463694 |
| LOTUS | LTS0210260 |
| wikiData | Q105322078 |