[(1S,3S,4S,5R,6S,8S,9S,13S,16S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate
| Internal ID | a9885b27-d006-4408-a9b4-d2a4ef82f3cc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Lappaconitine-type diterpenoid alkaloids |
| IUPAC Name | [(1S,3S,4S,5R,6S,8S,9S,13S,16S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5(C6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7N |
| SMILES (Isomeric) | CCN1C[C@@]2(CC[C@@H]([C@@]34C2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6CC4[C@@]5([C@H]6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7N |
| InChI | InChI=1S/C30H42N2O7/c1-5-32-15-27(39-26(33)16-8-6-7-9-19(16)31)11-10-23(37-3)29-21(27)13-18(24(29)32)28(34)14-20(36-2)17-12-22(29)30(28,35)25(17)38-4/h6-9,17-18,20-25,34-35H,5,10-15,31H2,1-4H3/t17-,18+,20+,21?,22?,23+,24?,25+,27-,28+,29+,30+/m1/s1 |
| InChI Key | VSUODASNSRJNCP-WUOZJDCCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42N2O7 |
| Molecular Weight | 542.70 g/mol |
| Exact Mass | 542.29920168 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,4S,5R,6S,8S,9S,13S,16S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/3acc00a0-84bc-11ee-b926-71d4a2f78bc0.jpg "2D Structure of [(1S,3S,4S,5R,6S,8S,9S,13S,16S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 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 | 99.57% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.35% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.29% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.06% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.60% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.44% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.64% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.42% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.83% | 89.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.01% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.68% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.82% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.05% | 95.56% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.10% | 95.58% |
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 leucostomum |
| Aconitum orientale |
| Aconitum septentrionale |
| Aconitum sinomontanum |
| Delphinium cashmerianum |
| PubChem | 139292110 |
| LOTUS | LTS0167258 |
| wikiData | Q104375867 |