(1S,2S,4S,6R,7R,8R,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol
| Internal ID | 98c3ec67-0528-4b2c-a310-83b0f1c8faca |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids > Isoatisine-type diterpenoid alkaloids |
| IUPAC Name | (1S,2S,4S,6R,7R,8R,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H35NO3/c1-14-15-4-7-22(19(14)26)17(10-15)21-6-3-5-20(2,16(21)11-18(22)25)12-23(13-21)8-9-24/h15-19,24-26H,1,3-13H2,2H3/t15-,16+,17-,18+,19+,20-,21-,22+/m0/s1 |
| InChI Key | LAGBIQKFHSDYJZ-GADKELDLSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C22H35NO3 |
| Molecular Weight | 361.50 g/mol |
| Exact Mass | 361.26169398 g/mol |
| Topological Polar Surface Area (TPSA) | 63.90 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of (1S,2S,4S,6R,7R,8R,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol](https://plantaedb.com/storage/docs/compounds/2023/11/c46cf450-85c4-11ee-8505-93f917e65636.jpg "2D Structure of (1S,2S,4S,6R,7R,8R,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-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 | 98.58% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.80% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.89% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.10% | 95.93% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 92.68% | 98.46% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.90% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.02% | 94.75% |
| CHEMBL238 | Q01959 | Dopamine transporter | 89.65% | 95.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.67% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.01% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.64% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.48% | 98.10% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.68% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.67% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.43% | 91.11% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.99% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.77% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.20% | 91.07% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 81.27% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.05% | 96.61% |
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.
| There are no matching plants. |
| PubChem | 101118337 |
| LOTUS | LTS0094908 |
| wikiData | Q105148625 |