[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18R)-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate
| Internal ID | a1883696-f7b6-4a31-8a1c-b23627b126bd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18R)-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate |
| SMILES (Canonical) | COC1CCC2(CNC3C14C2C(C3(C5(CC(C6CC4C5C6OC)OC)O)O)OC)COC(=O)C7=CC=CC=C7N |
| SMILES (Isomeric) | CO[C@H]1CC[C@]2(CN[C@H]3[C@]14[C@@H]2[C@H]([C@@]3([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)COC(=O)C7=CC=CC=C7N |
| InChI | InChI=1S/C30H42N2O8/c1-36-19-12-28(34)21-17(11-16(19)22(21)38-3)29-20(37-2)9-10-27(14-40-25(33)15-7-5-6-8-18(15)31)13-32-26(29)30(28,35)24(39-4)23(27)29/h5-8,16-17,19-24,26,32,34-35H,9-14,31H2,1-4H3/t16-,17-,19+,20+,21-,22+,23-,24-,26+,27+,28-,29+,30-/m1/s1 |
| InChI Key | FQLGRUIOHPVKHY-RTVADGDRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42N2O8 |
| Molecular Weight | 558.70 g/mol |
| Exact Mass | 558.29411630 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18R)-8,9-dihydroxy-4,6,16,18-tetramethoxy-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/eb454e70-82bc-11ee-b868-c3a98011bb33.jpg "2D Structure of [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18R)-8,9-dihydroxy-4,6,16,18-tetramethoxy-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 | 99.39% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.72% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.40% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.29% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.24% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.96% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.69% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.50% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.38% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.33% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.74% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.71% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 85.19% | 97.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.02% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.14% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.74% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.68% | 97.28% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.21% | 94.00% |
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 potaninii |
| PubChem | 162993535 |
| LOTUS | LTS0083603 |
| wikiData | Q104999698 |