(1S,5S,11S,12S,14R,16R,18S,20R,21R)-5-methyl-15-methylidene-10-oxa-7-azaheptacyclo[12.6.2.01,11.05,20.07,11.012,17.017,21]docosane-16,18-diol
| Internal ID | e0186a53-00c8-4e03-827f-d09def79f061 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids > Hetidine-type diterpenoid alkaloids |
| IUPAC Name | (1S,5S,11S,12S,14R,16R,18S,20R,21R)-5-methyl-15-methylidene-10-oxa-7-azaheptacyclo[12.6.2.01,11.05,20.07,11.012,17.017,21]docosane-16,18-diol |
| SMILES (Canonical) | CC12CCCC34C1CC(C56C3CC(CC5C47N(C2)CCO7)C(=C)C6O)O |
| SMILES (Isomeric) | C[C@]12CCC[C@]34[C@@H]1C[C@@H](C56[C@H]3C[C@H](C[C@@H]5[C@@]47N(C2)CCO7)C(=C)[C@H]6O)O |
| InChI | InChI=1S/C22H31NO3/c1-12-13-8-15-20-5-3-4-19(2)11-23-6-7-26-22(20,23)16(9-13)21(15,18(12)25)17(24)10-14(19)20/h13-18,24-25H,1,3-11H2,2H3/t13-,14-,15+,16+,17+,18-,19-,20+,21?,22+/m1/s1 |
| InChI Key | OCCJVDAKNZNROD-FGZHLLDLSA-N |
| Popularity | 0 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,5S,11S,12S,14R,16R,18S,20R,21R)-5-methyl-15-methylidene-10-oxa-7-azaheptacyclo[12.6.2.01,11.05,20.07,11.012,17.017,21]docosane-16,18-diol](https://plantaedb.com/storage/docs/compounds/2023/11/11622750-83ec-11ee-bf68-9d0f6d38d571.jpg "2D Structure of (1S,5S,11S,12S,14R,16R,18S,20R,21R)-5-methyl-15-methylidene-10-oxa-7-azaheptacyclo[12.6.2.01,11.05,20.07,11.012,17.017,21]docosane-16,18-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 | 98.14% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.79% | 98.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.78% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.69% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.12% | 85.14% |
| CHEMBL238 | Q01959 | Dopamine transporter | 89.08% | 95.88% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.77% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.53% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.75% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.77% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.23% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.63% | 95.50% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.07% | 98.46% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.18% | 98.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.87% | 90.24% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.84% | 93.04% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.10% | 97.56% |
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 nasutum |
| Aconitum septentrionale |
| PubChem | 102007688 |
| LOTUS | LTS0230654 |
| wikiData | Q105189288 |