(1S,5R,8R,9S,11R,14S,16R,17R,18R)-16-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-one
| Internal ID | 89814836-6190-4c7d-a7bd-b074158db4ac |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids > Hetisine-type diterpenoid alkaloids |
| IUPAC Name | (1S,5R,8R,9S,11R,14S,16R,17R,18R)-16-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-one |
| SMILES (Canonical) | CC12CCCC34C1C5(CC67C3C(=O)C(CC6C4N5C2)C(=C)C7)O |
| SMILES (Isomeric) | C[C@@]12CCC[C@]34[C@@H]1[C@@]5(C[C@]67[C@H]3C(=O)[C@H](C[C@@H]6[C@H]4N5C2)C(=C)C7)O |
| InChI | InChI=1S/C20H25NO2/c1-10-7-18-8-20(23)16-17(2)4-3-5-19(16)14(18)13(22)11(10)6-12(18)15(19)21(20)9-17/h11-12,14-16,23H,1,3-9H2,2H3/t11-,12-,14-,15-,16-,17+,18+,19+,20-/m1/s1 |
| InChI Key | YWJLOJZDBLDKSA-OWKZNSSTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H25NO2 |
| Molecular Weight | 311.40 g/mol |
| Exact Mass | 311.188529040 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of (1S,5R,8R,9S,11R,14S,16R,17R,18R)-16-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-one](https://plantaedb.com/storage/docs/compounds/2023/11/5e2416e0-80c7-11ee-b72b-ed122fbe87b4.jpg "2D Structure of (1S,5R,8R,9S,11R,14S,16R,17R,18R)-16-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-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 | 96.16% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.34% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.10% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.05% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.76% | 94.75% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.47% | 97.05% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 85.14% | 96.06% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.07% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.92% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.30% | 99.23% |
| CHEMBL238 | Q01959 | Dopamine transporter | 82.07% | 95.88% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.72% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.71% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.06% | 82.69% |
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.
| Thalictrum javanicum |
| PubChem | 154497495 |
| LOTUS | LTS0062030 |
| wikiData | Q105366784 |