(11-Ethyl-9-hydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-aminobenzoate
| Internal ID | 39aa5791-f8fc-4637-b408-4dd129c2bd31 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (11-ethyl-9-hydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-aminobenzoate |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)OC)O)OC)OC)COC(=O)C7=CC=CC=C7N |
| SMILES (Isomeric) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)OC)O)OC)OC)COC(=O)C7=CC=CC=C7N |
| InChI | InChI=1S/C33H48N2O8/c1-7-35-16-30(17-43-28(36)18-10-8-9-11-21(18)34)13-12-23(39-3)32-20-14-19-22(38-2)15-31(42-6,24(20)25(19)40-4)33(37,29(32)35)27(41-5)26(30)32/h8-11,19-20,22-27,29,37H,7,12-17,34H2,1-6H3 |
| InChI Key | HDJXFLKNRJXAPF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H48N2O8 |
| Molecular Weight | 600.70 g/mol |
| Exact Mass | 600.34106649 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of (11-Ethyl-9-hydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-aminobenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/ed1d9c10-86b5-11ee-b15b-53fefdba3ce1.jpg "2D Structure of (11-Ethyl-9-hydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-aminobenzoate")
| 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 | 99.64% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.68% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.37% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.98% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.57% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.21% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.75% | 95.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.97% | 96.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.63% | 83.82% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.78% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.63% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.61% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.41% | 97.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.77% | 93.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.58% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.86% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.82% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.85% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.73% | 99.23% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 80.55% | 88.42% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.43% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.13% | 97.50% |
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 vestitum |
| PubChem | 14782420 |
| LOTUS | LTS0214805 |
| wikiData | Q105026392 |