(1S,2R,4R,5R,7R,8S,9R,10R,13S,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol
| Internal ID | 009604a9-b4a8-44d6-ba4b-6f1aa92dd0db |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids > Napelline-type diterpenoid alkaloids |
| IUPAC Name | (1S,2R,4R,5R,7R,8S,9R,10R,13S,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13+,14-,15-,16-,17+,18-,19-,20-,21-,22-/m1/s1 |
| InChI Key | AZAZKLKDEOMJBJ-HDNHVYRBSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C22H33NO3 |
| Molecular Weight | 359.50 g/mol |
| Exact Mass | 359.24604391 g/mol |
| Topological Polar Surface Area (TPSA) | 63.90 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4R,5R,7R,8S,9R,10R,13S,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2e3d5f80-861c-11ee-a795-33e4d530ec5b.jpg "2D Structure of (1S,2R,4R,5R,7R,8S,9R,10R,13S,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol")
| 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 | 97.57% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.56% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.01% | 90.17% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 95.91% | 95.58% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.90% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.55% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.50% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.92% | 97.79% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 88.36% | 95.42% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.28% | 95.93% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 86.20% | 95.52% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.07% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.64% | 96.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.36% | 94.75% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.26% | 90.24% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.15% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.74% | 98.95% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 82.27% | 87.16% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.04% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.84% | 89.62% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 80.67% | 96.06% |
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 karakolicum |
| Aconitum napellus |
| Aconitum napellus subsp. lusitanicum |
| PubChem | 162943471 |
| LOTUS | LTS0085386 |
| wikiData | Q104921567 |