[(1R,2R,3S,4R,5R,6S,7R,10S,12R,15S,18S,19R)-13-ethyl-5,7-dihydroxy-6,18-dimethoxy-15-(methoxymethyl)-11-oxa-13-azahexacyclo[8.8.1.12,5.01,12.03,8.015,19]icos-8-en-4-yl] benzoate
| Internal ID | ab32cc4b-e912-4b01-80e3-bf6b6b830f80 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | [(1R,2R,3S,4R,5R,6S,7R,10S,12R,15S,18S,19R)-13-ethyl-5,7-dihydroxy-6,18-dimethoxy-15-(methoxymethyl)-11-oxa-13-azahexacyclo[8.8.1.12,5.01,12.03,8.015,19]icos-8-en-4-yl] benzoate |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C=C5C6C3CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC41)OC)COC |
| SMILES (Isomeric) | CCN1C[C@@]2(CC[C@@H]([C@]34[C@@H]2[C@H](C=C5[C@@H]6[C@H]3C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O[C@H]41)OC)COC |
| InChI | InChI=1S/C31H41NO8/c1-5-32-15-29(16-36-2)12-11-21(37-3)31-19-14-30(35)25(40-27(34)17-9-7-6-8-10-17)22(19)18(23(33)26(30)38-4)13-20(24(29)31)39-28(31)32/h6-10,13,19-26,28,33,35H,5,11-12,14-16H2,1-4H3/t19-,20+,21+,22-,23-,24-,25-,26+,28-,29+,30-,31+/m1/s1 |
| InChI Key | PPFAXCLJDSSALI-WPBQINKFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H41NO8 |
| Molecular Weight | 555.70 g/mol |
| Exact Mass | 555.28321727 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3S,4R,5R,6S,7R,10S,12R,15S,18S,19R)-13-ethyl-5,7-dihydroxy-6,18-dimethoxy-15-(methoxymethyl)-11-oxa-13-azahexacyclo[8.8.1.12,5.01,12.03,8.015,19]icos-8-en-4-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/fda327a0-8617-11ee-962b-7128548eca5a.jpg "2D Structure of [(1R,2R,3S,4R,5R,6S,7R,10S,12R,15S,18S,19R)-13-ethyl-5,7-dihydroxy-6,18-dimethoxy-15-(methoxymethyl)-11-oxa-13-azahexacyclo[8.8.1.12,5.01,12.03,8.015,19]icos-8-en-4-yl] benzoate")
| 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 | 99.25% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.03% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.69% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.74% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.64% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.32% | 98.95% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 90.96% | 87.16% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.47% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.49% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.15% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.06% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.73% | 97.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.84% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.22% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.93% | 97.50% |
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 kusnezoffii |
| PubChem | 100927670 |
| LOTUS | LTS0078364 |
| wikiData | Q105212863 |