(1R,5R,8R,9S,10S,11S,14R,16R,17R,18R)-10,16-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-one
| Internal ID | 810b45f1-2353-4c73-bfdc-3d4e2682908f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids > Hetisine-type diterpenoid alkaloids |
| IUPAC Name | (1R,5R,8R,9S,10S,11S,14R,16R,17R,18R)-10,16-dihydroxy-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)CC34C1C5(CC67C3CC(C(C6C4N5C2)O)C(=C)C7)O |
| SMILES (Isomeric) | C[C@@]12CC(=O)C[C@]34[C@@H]1[C@@]5(C[C@]67[C@H]3C[C@H]([C@@H]([C@@H]6[C@H]4N5C2)O)C(=C)C7)O |
| InChI | InChI=1S/C20H25NO3/c1-9-4-18-7-20(24)16-17(2)5-10(22)6-19(16)12(18)3-11(9)14(23)13(18)15(19)21(20)8-17/h11-16,23-24H,1,3-8H2,2H3/t11-,12+,13+,14-,15+,16+,17-,18+,19-,20+/m0/s1 |
| InChI Key | NZCDPOAGPNEXNJ-GNIKVMRDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H25NO3 |
| Molecular Weight | 327.40 g/mol |
| Exact Mass | 327.18344366 g/mol |
| Topological Polar Surface Area (TPSA) | 60.80 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of (1R,5R,8R,9S,10S,11S,14R,16R,17R,18R)-10,16-dihydroxy-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/a82b94f0-854d-11ee-91be-7fbe2a5a3ea2.jpg "2D Structure of (1R,5R,8R,9S,10S,11S,14R,16R,17R,18R)-10,16-dihydroxy-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 | 94.58% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.49% | 95.56% |
| CHEMBL204 | P00734 | Thrombin | 88.27% | 96.01% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.78% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.26% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.99% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.82% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.19% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.39% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.66% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.44% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.02% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.82% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.31% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.02% | 94.45% |
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.
| Delphinium nuttallianum |
| PubChem | 162933306 |
| LOTUS | LTS0069338 |
| wikiData | Q105187823 |