[(1R,2R,3R,4S,5R,6S,8S,9R,10S,16S,17S)-11-ethyl-8-hydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate
| Internal ID | bfaf34ff-cbb6-4f17-90be-cf52ac604b9b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Lappaconitine-type diterpenoid alkaloids |
| IUPAC Name | [(1R,2R,3R,4S,5R,6S,8S,9R,10S,16S,17S)-11-ethyl-8-hydroxy-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(C6CC4C5C6OC)OC)O)OC)OC(=O)C7=CC=CC=C7N |
| SMILES (Isomeric) | CCN1CC2(CC[C@@H]([C@]34[C@@H]2C[C@H]([C@@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)OC)OC(=O)C7=CC=CC=C7N |
| InChI | InChI=1S/C30H42N2O6/c1-5-32-15-28(38-27(33)16-8-6-7-9-20(16)31)11-10-23(36-3)30-18-12-17-21(35-2)14-29(34,24(18)25(17)37-4)19(26(30)32)13-22(28)30/h6-9,17-19,21-26,34H,5,10-15,31H2,1-4H3/t17-,18-,19-,21+,22-,23+,24-,25+,26+,28?,29+,30+/m1/s1 |
| InChI Key | VNBIFAPROMMMBX-IMVUIUFTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42N2O6 |
| Molecular Weight | 526.70 g/mol |
| Exact Mass | 526.30428706 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3R,4S,5R,6S,8S,9R,10S,16S,17S)-11-ethyl-8-hydroxy-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/2023/11/6657fe40-86d3-11ee-a49f-6913f4da8e1f.jpg "2D Structure of [(1R,2R,3R,4S,5R,6S,8S,9R,10S,16S,17S)-11-ethyl-8-hydroxy-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 | 99.72% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.73% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.87% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.67% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.57% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.56% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.73% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.85% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.67% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.93% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.64% | 95.58% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.40% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.96% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.34% | 93.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.28% | 90.00% |
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 crispulum |
| PubChem | 163185708 |
| LOTUS | LTS0093628 |
| wikiData | Q105289470 |