2,4-Dihydroxy-6-methoxycarbonylbenzoic acid
| Internal ID | 00f80e55-f670-4375-b5d4-9eece3ee2e51 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters > m-Hydroxybenzoic acid esters |
| IUPAC Name | 2,4-dihydroxy-6-methoxycarbonylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H8O6/c1-15-9(14)5-2-4(10)3-6(11)7(5)8(12)13/h2-3,10-11H,1H3,(H,12,13) |
| InChI Key | IQAMRFCQIUAWMV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H8O6 |
| Molecular Weight | 212.16 g/mol |
| Exact Mass | 212.03208797 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.58 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9294 | 92.94% |
| Caco-2 | - | 0.6393 | 63.93% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8739 | 87.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9352 | 93.52% |
| OATP1B3 inhibitior | + | 0.9481 | 94.81% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9653 | 96.53% |
| P-glycoprotein inhibitior | - | 0.9458 | 94.58% |
| P-glycoprotein substrate | - | 0.9456 | 94.56% |
| CYP3A4 substrate | - | 0.6553 | 65.53% |
| CYP2C9 substrate | - | 0.6741 | 67.41% |
| CYP2D6 substrate | - | 0.8999 | 89.99% |
| CYP3A4 inhibition | - | 0.9220 | 92.20% |
| CYP2C9 inhibition | - | 0.6586 | 65.86% |
| CYP2C19 inhibition | - | 0.8648 | 86.48% |
| CYP2D6 inhibition | - | 0.9500 | 95.00% |
| CYP1A2 inhibition | - | 0.8563 | 85.63% |
| CYP2C8 inhibition | - | 0.6390 | 63.90% |
| CYP inhibitory promiscuity | - | 0.9137 | 91.37% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6996 | 69.96% |
| Carcinogenicity (trinary) | Non-required | 0.7779 | 77.79% |
| Eye corrosion | - | 0.7984 | 79.84% |
| Eye irritation | + | 0.9902 | 99.02% |
| Skin irritation | + | 0.5877 | 58.77% |
| Skin corrosion | - | 0.8148 | 81.48% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7423 | 74.23% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5065 | 50.65% |
| skin sensitisation | - | 0.8581 | 85.81% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.7360 | 73.60% |
| Acute Oral Toxicity (c) | II | 0.6350 | 63.50% |
| Estrogen receptor binding | + | 0.6566 | 65.66% |
| Androgen receptor binding | - | 0.5437 | 54.37% |
| Thyroid receptor binding | - | 0.8043 | 80.43% |
| Glucocorticoid receptor binding | - | 0.5151 | 51.51% |
| Aromatase binding | - | 0.8033 | 80.33% |
| PPAR gamma | - | 0.7036 | 70.36% |
| Honey bee toxicity | - | 0.9453 | 94.53% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9240 | 92.40% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.85% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.41% | 96.09% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 92.20% | 94.42% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.34% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.97% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 86.33% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.61% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.72% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.70% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.27% | 95.50% |
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.
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| There are no matching plants. |
| PubChem | 129990580 |
| LOTUS | LTS0043839 |
| wikiData | Q105117622 |