Protocatechuic acid, methyl ester
| Internal ID | f95696ae-8307-41fa-a4e3-c5e11b0f8d2e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | methyl 3,4-dihydroxybenzoate |
| SMILES (Canonical) | COC(=O)C1=CC(=C(C=C1)O)O |
| SMILES (Isomeric) | COC(=O)C1=CC(=C(C=C1)O)O |
| InChI | InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3 |
| InChI Key | CUFLZUDASVUNOE-UHFFFAOYSA-N |
| Popularity | 118 references in papers |
| Molecular Formula | C8H8O4 |
| Molecular Weight | 168.15 g/mol |
| Exact Mass | 168.04225873 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.50 |
| 2150-43-8 |
| Methyl protocatechuate |
| 3,4-Dihydroxybenzoic acid methyl ester |
| Protocatechuic acid, methyl ester |
| Protocatechuic Acid Methyl Ester |
| Benzoic acid, 3,4-dihydroxy-, methyl ester |
| NSC-146458 |
| MDHB |
| methyl 3,4-bis(oxidanyl)benzoate |
| G72J90268X |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL261 | P00915 | Carbonic anhydrase I |
710 nM 710 nM |
Ki Ki |
PMID: 22668600
via Super-PRED |
| CHEMBL205 | P00918 | Carbonic anhydrase II |
580 nM 580 nM |
Ki Ki |
PMID: 22668600
via Super-PRED |
| CHEMBL3594 | Q16790 | Carbonic anhydrase IX |
790 nM 790 nM |
Ki Ki |
PMID: 22668600
via Super-PRED |
| CHEMBL2326 | P43166 | Carbonic anhydrase VII |
810 nM 810 nM |
Ki Ki |
PMID: 22668600
via Super-PRED |
| CHEMBL3242 | O43570 | Carbonic anhydrase XII |
960 nM 960 nM |
Ki Ki |
via Super-PRED
PMID: 22668600 |
| CHEMBL3510 | Q9ULX7 | Carbonic anhydrase XIV |
890 nM 890 nM |
Ki Ki |
PMID: 22668600
via Super-PRED |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase |
29640 nM |
IC50 |
PMID: 12444671
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.30% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.91% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.59% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.55% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 85.54% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.09% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.99% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.97% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.84% | 98.95% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.22% | 94.42% |
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 | 287064 |
| NPASS | NPC158654 |
| ChEMBL | CHEMBL486027 |
| LOTUS | LTS0057841 |
| wikiData | Q10354668 |