[12-(Acetyloxymethyl)-12-hydroxy-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] 3,4-dimethoxybenzoate
| Internal ID | 48246d62-8dda-456a-bffb-bbafccc665f3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids |
| IUPAC Name | [12-(acetyloxymethyl)-12-hydroxy-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] 3,4-dimethoxybenzoate |
| SMILES (Canonical) | CC(=O)OCC1(C2CCC3(C1OC(=O)C4=CC(=C(C=C4)OC)OC)C5CC6C7(CCCC6(C3C2)C5N(C7)C)C)O |
| SMILES (Isomeric) | CC(=O)OCC1(C2CCC3(C1OC(=O)C4=CC(=C(C=C4)OC)OC)C5CC6C7(CCCC6(C3C2)C5N(C7)C)C)O |
| InChI | InChI=1S/C32H43NO7/c1-18(34)39-17-32(36)20-9-12-30(28(32)40-27(35)19-7-8-22(37-4)23(13-19)38-5)21-15-24-29(2)10-6-11-31(24,25(30)14-20)26(21)33(3)16-29/h7-8,13,20-21,24-26,28,36H,6,9-12,14-17H2,1-5H3 |
| InChI Key | KTVHQYRUFIKEDO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H43NO7 |
| Molecular Weight | 553.70 g/mol |
| Exact Mass | 553.30395271 g/mol |
| Topological Polar Surface Area (TPSA) | 94.50 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of [12-(Acetyloxymethyl)-12-hydroxy-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] 3,4-dimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/30b98ee0-850d-11ee-8ee9-2176eaca5812.jpg "2D Structure of [12-(Acetyloxymethyl)-12-hydroxy-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] 3,4-dimethoxybenzoate")
| 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 | 99.50% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.96% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.42% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.80% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 93.09% | 89.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.60% | 82.69% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.46% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.70% | 92.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.72% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.52% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.06% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.57% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.52% | 98.95% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 86.00% | 85.83% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.47% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.36% | 89.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.97% | 89.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 84.87% | 92.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.72% | 96.00% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 84.17% | 91.43% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.22% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.07% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.39% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.38% | 95.89% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 80.00% | 92.38% |
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 variegatum |
| PubChem | 73804017 |
| LOTUS | LTS0196215 |
| wikiData | Q105145982 |