(1R,2S,5S,6S,9R,12S,13R)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-17,19-dien-16-one
| Internal ID | fa80ced5-9a52-4576-85fe-56ccae39eacc |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | (1R,2S,5S,6S,9R,12S,13R)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-17,19-dien-16-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H29NO/c1-13-17-5-6-19-16-4-3-14-11-15(23)7-9-20(14,2)18(16)8-10-21(17,19)12-22-13/h3-4,11,13,16-19,22H,5-10,12H2,1-2H3/t13-,16+,17+,18-,19-,20-,21-/m0/s1 |
| InChI Key | ZYGVZAGBRSNHAX-BDOTYWONSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H29NO |
| Molecular Weight | 311.50 g/mol |
| Exact Mass | 311.224914549 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of (1R,2S,5S,6S,9R,12S,13R)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-17,19-dien-16-one](https://plantaedb.com/storage/docs/compounds/2023/11/f5d126e0-8624-11ee-b5b4-dd4ce035cde5.jpg "2D Structure of (1R,2S,5S,6S,9R,12S,13R)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-17,19-dien-16-one")
| 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 | 97.41% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.44% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.02% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.84% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.81% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.47% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.85% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.55% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.85% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.49% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.83% | 94.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.72% | 90.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.53% | 93.99% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.30% | 97.05% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.02% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.76% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.46% | 86.33% |
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.
| Holarrhena pubescens |
| PubChem | 101672377 |
| LOTUS | LTS0079382 |
| wikiData | Q105386137 |