[(1S,3R,5R,6R,7S)-7-hydroxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] 3,4,5-trimethoxybenzoate
| Internal ID | bef4d3c2-38cb-420b-8eef-34c2b2928368 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives |
| IUPAC Name | [(1S,3R,5R,6R,7S)-7-hydroxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] 3,4,5-trimethoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H37NO11/c1-31-19-14-18(41-25(32)9-8-16-10-21(35-2)28(39-6)22(11-16)36-3)15-20(31)27(26(19)33)42-30(34)17-12-23(37-4)29(40-7)24(13-17)38-5/h8-13,18-20,26-27,33H,14-15H2,1-7H3/b9-8+/t18-,19+,20-,26+,27-/m1/s1 |
| InChI Key | KOHAOVSIVQWVAQ-OLRIMLIVSA-N |
| Popularity | 2 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 [(1S,3R,5R,6R,7S)-7-hydroxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] 3,4,5-trimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/74111ea0-85cb-11ee-88c2-f73740e67d5a.jpg "2D Structure of [(1S,3R,5R,6R,7S)-7-hydroxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-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 |
|---|---|---|---|---|---|
| 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 | 98.74% | 96.09% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 97.05% | 92.98% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.80% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.47% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.54% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.56% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.69% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.17% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.89% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.11% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.88% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.41% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.05% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.94% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.83% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.75% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.27% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.15% | 95.89% |
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 rotundifolium |
| PubChem | 636742 |
| LOTUS | LTS0074652 |
| wikiData | Q105143817 |