[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-1-hydroxy-3-(3-methoxy-4-methylphenyl)propan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
| Internal ID | af4f2b65-f2bd-4b30-a42c-90b142893e4b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives > Galloyl esters |
| IUPAC Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-1-hydroxy-3-(3-methoxy-4-methylphenyl)propan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | CC1=C(C=C(C=C1)CC(CO)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)OC |
| SMILES (Isomeric) | CC1=C(C=C(C=C1)C[C@H](CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)OC |
| InChI | InChI=1S/C24H30O12/c1-11-3-4-12(6-17(11)33-2)5-14(9-25)35-24-22(31)21(30)20(29)18(36-24)10-34-23(32)13-7-15(26)19(28)16(27)8-13/h3-4,6-8,14,18,20-22,24-31H,5,9-10H2,1-2H3/t14-,18-,20-,21+,22-,24-/m1/s1 |
| InChI Key | VSNRNACUXLHMRS-DIBJXRCVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O12 |
| Molecular Weight | 510.50 g/mol |
| Exact Mass | 510.17372639 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-1-hydroxy-3-(3-methoxy-4-methylphenyl)propan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/dd4ccb00-86d8-11ee-92a1-61098e009b5a.jpg "2D Structure of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-1-hydroxy-3-(3-methoxy-4-methylphenyl)propan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.16% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.06% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.93% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.29% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.48% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.63% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.94% | 95.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.75% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.41% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.92% | 95.89% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.93% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.28% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.89% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.81% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.17% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.35% | 92.62% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.94% | 83.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.32% | 90.20% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.14% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.20% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.38% | 89.00% |
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.
| Pimenta dioica |
| PubChem | 162984324 |
| LOTUS | LTS0147300 |
| wikiData | Q105292388 |