5-hydroxy-1-oxo-3H-2-benzofuran-4-carboxylic acid
| Internal ID | 8b021a4c-3a2d-4eca-a5e3-90e2ee2e0ce1 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Phthalic acid and derivatives > M-phthalic acid and derivatives |
| IUPAC Name | 5-hydroxy-1-oxo-3H-2-benzofuran-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H6O5/c10-6-2-1-4-5(3-14-9(4)13)7(6)8(11)12/h1-2,10H,3H2,(H,11,12) |
| InChI Key | DKGZBZXXTPEPOD-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C9H6O5 |
| Molecular Weight | 194.14 g/mol |
| Exact Mass | 194.02152329 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.76 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9290 | 92.90% |
| Caco-2 | - | 0.5476 | 54.76% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7115 | 71.15% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.9713 | 97.13% |
| OATP1B3 inhibitior | + | 0.9168 | 91.68% |
| MATE1 inhibitior | - | 0.5200 | 52.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9659 | 96.59% |
| P-glycoprotein inhibitior | - | 0.9810 | 98.10% |
| P-glycoprotein substrate | - | 0.9750 | 97.50% |
| CYP3A4 substrate | - | 0.6504 | 65.04% |
| CYP2C9 substrate | - | 0.6277 | 62.77% |
| CYP2D6 substrate | - | 0.8962 | 89.62% |
| CYP3A4 inhibition | - | 0.9125 | 91.25% |
| CYP2C9 inhibition | - | 0.5845 | 58.45% |
| CYP2C19 inhibition | - | 0.8404 | 84.04% |
| CYP2D6 inhibition | - | 0.9468 | 94.68% |
| CYP1A2 inhibition | - | 0.7014 | 70.14% |
| CYP2C8 inhibition | - | 0.9526 | 95.26% |
| CYP inhibitory promiscuity | - | 0.8034 | 80.34% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Non-required | 0.6727 | 67.27% |
| Eye corrosion | - | 0.9657 | 96.57% |
| Eye irritation | + | 0.9955 | 99.55% |
| Skin irritation | - | 0.5122 | 51.22% |
| Skin corrosion | - | 0.9343 | 93.43% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8588 | 85.88% |
| Micronuclear | + | 0.7374 | 73.74% |
| Hepatotoxicity | + | 0.6909 | 69.09% |
| skin sensitisation | - | 0.7545 | 75.45% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7090 | 70.90% |
| Acute Oral Toxicity (c) | II | 0.2962 | 29.62% |
| Estrogen receptor binding | + | 0.5632 | 56.32% |
| Androgen receptor binding | + | 0.5572 | 55.72% |
| Thyroid receptor binding | - | 0.7645 | 76.45% |
| Glucocorticoid receptor binding | - | 0.6544 | 65.44% |
| Aromatase binding | - | 0.7769 | 77.69% |
| PPAR gamma | - | 0.5159 | 51.59% |
| Honey bee toxicity | - | 0.9727 | 97.27% |
| Biodegradation | + | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9252 | 92.52% |
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 | 95.74% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.05% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.78% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.86% | 98.95% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 86.43% | 98.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.50% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.27% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.66% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 82.71% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.58% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163192393 |
| LOTUS | LTS0275798 |
| wikiData | Q104983212 |