Ethyl 3,5-dihydroxy-2-propionylbenzoate
| Internal ID | 819e34e2-444d-4f45-bb92-3b377dab4400 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | ethyl 3,5-dihydroxy-2-propanoylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14O5/c1-3-9(14)11-8(12(16)17-4-2)5-7(13)6-10(11)15/h5-6,13,15H,3-4H2,1-2H3 |
| InChI Key | XSMQFBAGPLADQK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H14O5 |
| Molecular Weight | 238.24 g/mol |
| Exact Mass | 238.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.87 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9002 | 90.02% |
| Caco-2 | + | 0.7687 | 76.87% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.9225 | 92.25% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.9421 | 94.21% |
| OATP1B3 inhibitior | + | 0.9585 | 95.85% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8987 | 89.87% |
| P-glycoprotein inhibitior | - | 0.9207 | 92.07% |
| P-glycoprotein substrate | - | 0.9379 | 93.79% |
| CYP3A4 substrate | - | 0.5503 | 55.03% |
| CYP2C9 substrate | - | 0.5852 | 58.52% |
| CYP2D6 substrate | - | 0.8655 | 86.55% |
| CYP3A4 inhibition | - | 0.7512 | 75.12% |
| CYP2C9 inhibition | - | 0.5604 | 56.04% |
| CYP2C19 inhibition | - | 0.5072 | 50.72% |
| CYP2D6 inhibition | - | 0.8606 | 86.06% |
| CYP1A2 inhibition | - | 0.6911 | 69.11% |
| CYP2C8 inhibition | + | 0.5537 | 55.37% |
| CYP inhibitory promiscuity | - | 0.7480 | 74.80% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7524 | 75.24% |
| Carcinogenicity (trinary) | Non-required | 0.7943 | 79.43% |
| Eye corrosion | - | 0.9754 | 97.54% |
| Eye irritation | + | 0.9650 | 96.50% |
| Skin irritation | - | 0.7690 | 76.90% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7006 | 70.06% |
| Micronuclear | - | 0.6208 | 62.08% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.6811 | 68.11% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5930 | 59.30% |
| Acute Oral Toxicity (c) | III | 0.7743 | 77.43% |
| Estrogen receptor binding | + | 0.7150 | 71.50% |
| Androgen receptor binding | + | 0.6969 | 69.69% |
| Thyroid receptor binding | - | 0.7420 | 74.20% |
| Glucocorticoid receptor binding | + | 0.5914 | 59.14% |
| Aromatase binding | - | 0.6364 | 63.64% |
| PPAR gamma | - | 0.5351 | 53.51% |
| Honey bee toxicity | - | 0.9274 | 92.74% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6655 | 66.55% |
| Fish aquatic toxicity | + | 0.9553 | 95.53% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.87% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.59% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.79% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.75% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.15% | 97.21% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.04% | 93.65% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.86% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.99% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.03% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.42% | 94.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 80.53% | 96.12% |
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 | 139591608 |
| LOTUS | LTS0154923 |
| wikiData | Q104201313 |