[(1S,3S,5R,8S,9R,10S,11R,14R,16S,17R,18S,19S)-10,19-diacetyloxy-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] acetate
| Internal ID | a06c84ea-4f9c-455f-8fd9-af96d94d5626 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids |
| IUPAC Name | [(1S,3S,5R,8S,9R,10S,11R,14R,16S,17R,18S,19S)-10,19-diacetyloxy-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2(CN3C4C2C5(C1)C3C6(C(C7C(C5C6(C4)CC7=C)OC(=O)C)OC(=O)C)O)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@]2(CN3[C@@H]4[C@H]2[C@]5(C1)[C@H]3[C@]6([C@H]([C@H]7[C@H]([C@@H]5[C@]6(C4)CC7=C)OC(=O)C)OC(=O)C)O)C |
| InChI | InChI=1S/C26H33NO7/c1-11-6-24-9-16-19-23(5)7-15(32-12(2)28)8-25(19)20(24)18(33-13(3)29)17(11)21(34-14(4)30)26(24,31)22(25)27(16)10-23/h15-22,31H,1,6-10H2,2-5H3/t15-,16-,17+,18+,19+,20+,21-,22-,23-,24+,25-,26-/m0/s1 |
| InChI Key | CXQAPRGJWIADOG-IJKFALPUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H33NO7 |
| Molecular Weight | 471.50 g/mol |
| Exact Mass | 471.22570239 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,5R,8S,9R,10S,11R,14R,16S,17R,18S,19S)-10,19-diacetyloxy-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/81387f50-861b-11ee-9e5a-7fe71331aea2.jpg "2D Structure of [(1S,3S,5R,8S,9R,10S,11R,14R,16S,17R,18S,19S)-10,19-diacetyloxy-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-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 | 97.26% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.95% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.34% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.29% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.83% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.39% | 96.77% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.65% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.08% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.60% | 93.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 81.52% | 95.69% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.91% | 82.69% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.73% | 96.39% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.73% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.72% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.45% | 97.21% |
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 coreanum |
| PubChem | 162975185 |
| LOTUS | LTS0090240 |
| wikiData | Q104971987 |