2-Oxopent-3-enyl 2,4-dihydroxy-6-methylbenzoate
| Internal ID | 6d78f899-5f6a-4618-861b-27eae252dd6a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | 2-oxopent-3-enyl 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H14O5/c1-3-4-9(14)7-18-13(17)12-8(2)5-10(15)6-11(12)16/h3-6,15-16H,7H2,1-2H3 |
| InChI Key | KIMBFCFJDPSYCZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H14O5 |
| Molecular Weight | 250.25 g/mol |
| Exact Mass | 250.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.71 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9119 | 91.19% |
| Caco-2 | + | 0.8249 | 82.49% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8245 | 82.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9441 | 94.41% |
| OATP1B3 inhibitior | + | 0.9228 | 92.28% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8838 | 88.38% |
| BSEP inhibitior | - | 0.6123 | 61.23% |
| P-glycoprotein inhibitior | - | 0.9472 | 94.72% |
| P-glycoprotein substrate | - | 0.9285 | 92.85% |
| CYP3A4 substrate | - | 0.5358 | 53.58% |
| CYP2C9 substrate | - | 0.6034 | 60.34% |
| CYP2D6 substrate | - | 0.8935 | 89.35% |
| CYP3A4 inhibition | - | 0.7092 | 70.92% |
| CYP2C9 inhibition | + | 0.5156 | 51.56% |
| CYP2C19 inhibition | - | 0.6504 | 65.04% |
| CYP2D6 inhibition | - | 0.8808 | 88.08% |
| CYP1A2 inhibition | - | 0.6610 | 66.10% |
| CYP2C8 inhibition | + | 0.5188 | 51.88% |
| CYP inhibitory promiscuity | - | 0.7463 | 74.63% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8193 | 81.93% |
| Carcinogenicity (trinary) | Non-required | 0.7803 | 78.03% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | + | 0.7601 | 76.01% |
| Skin irritation | - | 0.7644 | 76.44% |
| Skin corrosion | - | 0.9488 | 94.88% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6925 | 69.25% |
| Micronuclear | + | 0.5015 | 50.15% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | + | 0.7146 | 71.46% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6942 | 69.42% |
| Acute Oral Toxicity (c) | III | 0.7700 | 77.00% |
| Estrogen receptor binding | + | 0.6932 | 69.32% |
| Androgen receptor binding | + | 0.5210 | 52.10% |
| Thyroid receptor binding | - | 0.6454 | 64.54% |
| Glucocorticoid receptor binding | + | 0.5589 | 55.89% |
| Aromatase binding | + | 0.6260 | 62.60% |
| PPAR gamma | + | 0.6458 | 64.58% |
| Honey bee toxicity | - | 0.8714 | 87.14% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9638 | 96.38% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.67% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.02% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.71% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 88.52% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.73% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.33% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.70% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.73% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.07% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.93% | 89.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 81.64% | 96.12% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.24% | 93.65% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.15% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.89% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.26% | 97.21% |
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 | 72961102 |
| LOTUS | LTS0030770 |
| wikiData | Q104170313 |