3-Methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
| Internal ID | e514a82b-73cf-4c15-991e-da8b7ddaa7e5 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C(=O)O)OC2C(C(C(C(O2)CO)O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C(=O)O)OC2C(C(C(C(O2)CO)O)O)O |
| InChI | InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20) |
| InChI Key | JYFOSWJYZIVJPO-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C14H18O9 |
| Molecular Weight | 330.29 g/mol |
| Exact Mass | 330.09508215 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | -1.50 |
| CHEBI:167540 |
| AKOS040738871 |
| NCGC00385868-01 |
| PD044523 |
| 3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid |
| NCGC00385868-01_C14H18O9_4-(Hexopyranosyloxy)-3-methoxybenzoic acid |
![2D Structure of 3-Methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3-methoxy-4-345-trihydroxy-6-hydroxymethyloxan-2-yloxybenzoic-acid.jpg "2D Structure of 3-Methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid")
| 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 | 95.95% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.82% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.18% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.27% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 88.43% | 90.71% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.69% | 90.20% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.51% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.85% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.08% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.63% | 98.95% |
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.
| PubChem | 14132336 |
| LOTUS | LTS0144589 |
| wikiData | Q105136971 |