(1S,2R,4S,5R,8S,10R,12R,13R,14R,15S,16R,18R)-11-ethyl-5-methyl-17-methylidene-9-oxa-11-azaheptacyclo[14.2.2.01,14.02,12.04,13.05,10.08,13]icosane-15,18-diol
| Internal ID | e2f0157c-ee0d-4b68-a65a-f39ecee94e2c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids |
| IUPAC Name | (1S,2R,4S,5R,8S,10R,12R,13R,14R,15S,16R,18R)-11-ethyl-5-methyl-17-methylidene-9-oxa-11-azaheptacyclo[14.2.2.01,14.02,12.04,13.05,10.08,13]icosane-15,18-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H31NO3/c1-4-23-17-12-9-13-20(3)7-6-14(26-19(20)23)22(13,17)16-15(24)11-5-8-21(12,16)18(25)10(11)2/h11-19,24-25H,2,4-9H2,1,3H3/t11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21+,22-/m1/s1 |
| InChI Key | LGYIBDCNMQHCDV-VEZCHLSISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H31NO3 |
| Molecular Weight | 357.50 g/mol |
| Exact Mass | 357.23039385 g/mol |
| Topological Polar Surface Area (TPSA) | 52.90 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4S,5R,8S,10R,12R,13R,14R,15S,16R,18R)-11-ethyl-5-methyl-17-methylidene-9-oxa-11-azaheptacyclo[14.2.2.01,14.02,12.04,13.05,10.08,13]icosane-15,18-diol](https://plantaedb.com/storage/docs/compounds/2023/11/0e62d400-8285-11ee-9c47-c3780a7b4dfe.jpg "2D Structure of (1S,2R,4S,5R,8S,10R,12R,13R,14R,15S,16R,18R)-11-ethyl-5-methyl-17-methylidene-9-oxa-11-azaheptacyclo[14.2.2.01,14.02,12.04,13.05,10.08,13]icosane-15,18-diol")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.68% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.41% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.35% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.30% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.47% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.14% | 100.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.74% | 93.67% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.86% | 96.43% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.48% | 95.58% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 85.85% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.28% | 91.11% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.60% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.04% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.89% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.43% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.74% | 95.89% |
| CHEMBL204 | P00734 | Thrombin | 81.70% | 96.01% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.53% | 89.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.69% | 89.05% |
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 kirinense |
| PubChem | 163104863 |
| LOTUS | LTS0085396 |
| wikiData | Q105151630 |