[(2R,3R,5R,6S,8R,10R,17S)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
| Internal ID | 15c59deb-f0cd-4049-9e5b-467bee99f0b8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [(2R,3R,5R,6S,8R,10R,17S)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate |
| SMILES (Canonical) | CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=C(C=C7)OC)(C(C5O)OC)O)OCC)OC)OC)O)COC |
| SMILES (Isomeric) | CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@@]6([C@H](C([C@]4([C@H]5C6OC(=O)C7=CC=C(C=C7)OC)OCC)O)OC)O)C(CC2O)OC)OC)COC |
| InChI | InChI=1S/C35H51NO11/c1-8-36-16-32(17-41-3)21(37)14-22(43-5)34-20-15-33(40)29(47-31(39)18-10-12-19(42-4)13-11-18)23(20)35(46-9-2,28(38)30(33)45-7)24(27(34)36)25(44-6)26(32)34/h10-13,20-30,37-38,40H,8-9,14-17H2,1-7H3/t20-,21?,22?,23-,24?,25?,26-,27-,28?,29?,30+,32?,33-,34?,35-/m1/s1 |
| InChI Key | MEDAVJUDBOUFMR-RPVIJPBRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H51NO11 |
| Molecular Weight | 661.80 g/mol |
| Exact Mass | 661.34621144 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,5R,6S,8R,10R,17S)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/11cfac20-841d-11ee-9b41-bfce804c5a61.jpg "2D Structure of [(2R,3R,5R,6S,8R,10R,17S)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate")
| 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 | 99.62% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.38% | 83.82% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.59% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.27% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.26% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.16% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.96% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.77% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.76% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.60% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.88% | 98.95% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 88.63% | 96.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.13% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.15% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.82% | 98.75% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 84.53% | 89.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.99% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.72% | 99.23% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 83.56% | 94.97% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.61% | 92.94% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.93% | 81.11% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 81.68% | 87.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.61% | 99.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.50% | 90.24% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 80.66% | 98.44% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.64% | 96.77% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.09% | 94.08% |
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 japonicum |
| PubChem | 58230 |
| LOTUS | LTS0126908 |
| wikiData | Q105162152 |