(1R,5R,8R,9S,11R,14R,16S,17R,18R)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-one
| Internal ID | 417c7c36-2512-4472-b6c1-9d8ae2dbfeb1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids |
| IUPAC Name | (1R,5R,8R,9S,11R,14R,16S,17R,18R)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-one |
| SMILES (Canonical) | CC12CC(=O)CC34C1C5CC67C3CC(CC6C4N5C2)C(=C)C7 |
| SMILES (Isomeric) | C[C@@]12CC(=O)C[C@]34[C@@H]1[C@@H]5C[C@]67[C@H]3C[C@H](C[C@@H]6[C@H]4N5C2)C(=C)C7 |
| InChI | InChI=1S/C20H25NO/c1-10-5-19-8-14-16-18(2)6-12(22)7-20(16)15(19)4-11(10)3-13(19)17(20)21(14)9-18/h11,13-17H,1,3-9H2,2H3/t11-,13+,14-,15+,16+,17+,18-,19-,20+/m0/s1 |
| InChI Key | ULNMNTRLMCFPLP-FLATUHHWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H25NO |
| Molecular Weight | 295.40 g/mol |
| Exact Mass | 295.193614421 g/mol |
| Topological Polar Surface Area (TPSA) | 20.30 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of (1R,5R,8R,9S,11R,14R,16S,17R,18R)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/ad253890-814a-11ee-98c3-37b09ad8ee2e.jpg "2D Structure of (1R,5R,8R,9S,11R,14R,16S,17R,18R)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-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 | 97.82% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.56% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.23% | 96.09% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 89.01% | 96.06% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.43% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.80% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.32% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.14% | 93.40% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.96% | 94.78% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.80% | 98.95% |
| CHEMBL228 | P31645 | Serotonin transporter | 80.94% | 95.51% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.69% | 97.05% |
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 tanguticum |
| PubChem | 162926558 |
| LOTUS | LTS0061855 |
| wikiData | Q105275240 |