[(1S,3S,5R,8R,9S,10R,11S,14R,16S,17R,18R,19S)-3,10-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] acetate
| Internal ID | d23c5bd1-960d-453c-ad6f-e45248f4f787 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids |
| IUPAC Name | [(1S,3S,5R,8R,9S,10R,11S,14R,16S,17R,18R,19S)-3,10-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C2C(C3C4C56C1C3(CC7C5C(CC(C6)O)(CN74)C)CC2=C)O |
| SMILES (Isomeric) | CC(=O)O[C@@H]1[C@@H]2[C@@H]([C@@H]3[C@@H]4[C@]56[C@H]1[C@]3(C[C@H]7[C@@H]5[C@@](C[C@@H](C6)O)(CN74)C)CC2=C)O |
| InChI | InChI=1S/C22H29NO4/c1-9-4-21-7-12-17-20(3)5-11(25)6-22(17)18(21)16(27-10(2)24)13(9)15(26)14(21)19(22)23(12)8-20/h11-19,25-26H,1,4-8H2,2-3H3/t11-,12-,13-,14+,15-,16+,17+,18+,19+,20-,21-,22-/m0/s1 |
| InChI Key | OUCIDOJTOCHGNM-ZQPJBIQRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H29NO4 |
| Molecular Weight | 371.50 g/mol |
| Exact Mass | 371.20965841 g/mol |
| Topological Polar Surface Area (TPSA) | 70.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,5R,8R,9S,10R,11S,14R,16S,17R,18R,19S)-3,10-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4d505160-86a5-11ee-9988-f7292c0f56b4.jpg "2D Structure of [(1S,3S,5R,8R,9S,10R,11S,14R,16S,17R,18R,19S)-3,10-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.53% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.34% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.26% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.27% | 97.25% |
| CHEMBL204 | P00734 | Thrombin | 89.25% | 96.01% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.12% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.24% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.73% | 92.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.02% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.99% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.41% | 93.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.93% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.87% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.81% | 96.77% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.42% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.25% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.09% | 95.50% |
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 | 163030347 |
| LOTUS | LTS0204766 |
| wikiData | Q105200002 |