CID 494475
| Internal ID | 427d268d-4887-47c8-a20d-13e3f0db3219 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Lappaconitine-type diterpenoid alkaloids |
| IUPAC Name | (11-ethyl-3,8,9-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl) 2-acetamidobenzoate |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2CC(C31)(C5(CC(C6CC4C5(C6OC)O)OC)O)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C |
| SMILES (Isomeric) | CCN1CC2(CCC(C34C2CC(C31)(C5(CC(C6CC4C5(C6OC)O)OC)O)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C |
| InChI | InChI=1S/C32H44N2O9/c1-6-34-16-28(43-26(36)18-9-7-8-10-20(18)33-17(2)35)12-11-24(41-4)31-22-13-19-21(40-3)14-30(38,32(22,39)25(19)42-5)29(37,27(31)34)15-23(28)31/h7-10,19,21-25,27,37-39H,6,11-16H2,1-5H3,(H,33,35) |
| InChI Key | XTSVKUJYTUPYRJ-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C32H44N2O9 |
| Molecular Weight | 600.70 g/mol |
| Exact Mass | 600.30468099 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 0.50 |
| NSC624751 |
| 1360-76-5 |
| AKOS037514811 |
| FT-0777141 |
| (ethyl-trihydroxy-trimethoxy-[?]yl) 2-acetamidobenzoate |
| 20-Ethyl-7,8,9-trihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-(acetylamino)benzoate |
| (11-Ethyl-3,8,9-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl) 2-acetamidobenzoate |
| 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 | 98.98% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.44% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.85% | 97.25% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 89.70% | 92.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.66% | 97.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.01% | 89.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.81% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.46% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.19% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.86% | 97.14% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 86.62% | 95.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.31% | 90.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.85% | 98.75% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 84.62% | 85.83% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.41% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.18% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.19% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.82% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.78% | 94.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.54% | 96.67% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.01% | 92.62% |
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 barbatum |
| Aconitum laeve |
| Aconitum orientale |
| Aconitum septentrionale |
| Aconitum sinomontanum |
| PubChem | 494475 |
| LOTUS | LTS0120252 |
| wikiData | Q104888825 |