[(1R,3S,5S,6R,7S)-6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate
| Internal ID | 75055dd9-e1d3-4d1e-9880-d33e56c6bb4a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives |
| IUPAC Name | [(1R,3S,5S,6R,7S)-6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate |
| SMILES (Canonical) | CN1C2CC(CC1C(C2O)OC(=O)C=CC3=CC(=C(C(=C3)OC)OC)OC)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC |
| SMILES (Isomeric) | CN1[C@H]2C[C@@H](C[C@@H]1[C@@H]([C@@H]2O)OC(=O)/C=C/C3=CC(=C(C(=C3)OC)OC)OC)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC |
| InChI | InChI=1S/C30H37NO11/c1-31-19-14-18(41-30(34)17-12-23(37-4)29(40-7)24(13-17)38-5)15-20(31)27(26(19)33)42-25(32)9-8-16-10-21(35-2)28(39-6)22(11-16)36-3/h8-13,18-20,26-27,33H,14-15H2,1-7H3/b9-8+/t18-,19-,20+,26+,27-/m0/s1 |
| InChI Key | OWTUMFZGWWGYGZ-QUGHJXOCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H37NO11 |
| Molecular Weight | 587.60 g/mol |
| Exact Mass | 587.23666100 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of [(1R,3S,5S,6R,7S)-6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/335a57c0-85a7-11ee-bca9-77d3c29954cb.jpg "2D Structure of [(1R,3S,5S,6R,7S)-6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4302 | P08183 | P-glycoprotein 1 |
200 nM |
EC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.72% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.36% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.99% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.98% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.54% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.85% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.04% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.01% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.67% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.11% | 96.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.46% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.29% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.74% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.34% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.01% | 98.95% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.31% | 98.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.24% | 91.11% |
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.
| Erythroxylum pervillei |
| PubChem | 162953468 |
| LOTUS | LTS0079840 |
| wikiData | Q105202287 |