2,4-Dihydroxy-6-(1,2-dioxopropyl)benzoic acid
| Internal ID | 392a2211-af6f-400e-a042-fc58f95e7331 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 2,4-dihydroxy-6-(2-oxopropanoyl)benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H8O6/c1-4(11)9(14)6-2-5(12)3-7(13)8(6)10(15)16/h2-3,12-13H,1H3,(H,15,16) |
| InChI Key | QBIABBDGHOTZMI-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H8O6 |
| Molecular Weight | 224.17 g/mol |
| Exact Mass | 224.03208797 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.57 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 2,4-Dihydroxy-6-(1,2-dioxopropyl)benzoic acid |
| 53279-32-6 |
| 2,4-dihydroxy-6-(2-oxopropanoyl)benzoic acid |
| Benzoic acid, 2-(1,2-dioxopropyl)-4,6-dihydroxy- |
| DTXSID10201400 |
| 2,4-dihydroxy-6-(1,2-dioxopropyl) benzoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8968 | 89.68% |
| Caco-2 | - | 0.5733 | 57.33% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8043 | 80.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9443 | 94.43% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9665 | 96.65% |
| P-glycoprotein inhibitior | - | 0.9612 | 96.12% |
| P-glycoprotein substrate | - | 0.9517 | 95.17% |
| CYP3A4 substrate | - | 0.7087 | 70.87% |
| CYP2C9 substrate | + | 0.5446 | 54.46% |
| CYP2D6 substrate | - | 0.8932 | 89.32% |
| CYP3A4 inhibition | - | 0.9271 | 92.71% |
| CYP2C9 inhibition | - | 0.6569 | 65.69% |
| CYP2C19 inhibition | - | 0.9595 | 95.95% |
| CYP2D6 inhibition | - | 0.9485 | 94.85% |
| CYP1A2 inhibition | - | 0.9687 | 96.87% |
| CYP2C8 inhibition | - | 0.8414 | 84.14% |
| CYP inhibitory promiscuity | - | 0.9502 | 95.02% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7508 | 75.08% |
| Carcinogenicity (trinary) | Non-required | 0.8030 | 80.30% |
| Eye corrosion | - | 0.8054 | 80.54% |
| Eye irritation | + | 0.9845 | 98.45% |
| Skin irritation | + | 0.7748 | 77.48% |
| Skin corrosion | + | 0.5123 | 51.23% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7803 | 78.03% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | + | 0.6084 | 60.84% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.7030 | 70.30% |
| Acute Oral Toxicity (c) | III | 0.5234 | 52.34% |
| Estrogen receptor binding | - | 0.5572 | 55.72% |
| Androgen receptor binding | + | 0.5352 | 53.52% |
| Thyroid receptor binding | - | 0.8711 | 87.11% |
| Glucocorticoid receptor binding | + | 0.5441 | 54.41% |
| Aromatase binding | - | 0.8207 | 82.07% |
| PPAR gamma | - | 0.7930 | 79.30% |
| Honey bee toxicity | - | 0.9583 | 95.83% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9416 | 94.16% |
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 | 92.62% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.05% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.98% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.61% | 90.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.40% | 94.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.66% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.47% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 83.68% | 90.71% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 81.25% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.04% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.00% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 3085035 |
| LOTUS | LTS0252423 |
| wikiData | Q75059399 |