7-(2-Hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-18-ol
| Internal ID | ab1522f1-9cd8-4cb1-8b17-9f270ee45b2a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids |
| IUPAC Name | 7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-18-ol |
| SMILES (Canonical) | CC12CCCC34C1C(C(C56C3CC(CC5)C(=C)C6)OC4N(C2)CCO)O |
| SMILES (Isomeric) | CC12CCCC34C1C(C(C56C3CC(CC5)C(=C)C6)OC4N(C2)CCO)O |
| InChI | InChI=1S/C22H33NO3/c1-13-11-21-7-4-14(13)10-15(21)22-6-3-5-20(2)12-23(8-9-24)19(22)26-18(21)16(25)17(20)22/h14-19,24-25H,1,3-12H2,2H3 |
| InChI Key | OVBJGKKAXGRFJR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H33NO3 |
| Molecular Weight | 359.50 g/mol |
| Exact Mass | 359.24604391 g/mol |
| Topological Polar Surface Area (TPSA) | 52.90 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of 7-(2-Hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-18-ol](https://plantaedb.com/storage/docs/compounds/2023/11/840cebb0-8541-11ee-a90c-b9fbf247cd33.jpg "2D Structure of 7-(2-Hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-18-ol")
| 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 | 98.83% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.72% | 96.09% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 93.39% | 98.46% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.33% | 91.11% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.73% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.73% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.26% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.92% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.83% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.56% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.01% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.12% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.68% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.36% | 93.04% |
| CHEMBL238 | Q01959 | Dopamine transporter | 83.05% | 95.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.51% | 98.95% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.10% | 97.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.52% | 95.00% |
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.
| Spiraea formosana |
| PubChem | 73798917 |
| LOTUS | LTS0073957 |
| wikiData | Q105200585 |