3-(2,4-Dihydroxy-6-methylbenzoyl)oxy-2-hydroxybutanoic acid
| Internal ID | 82615eb8-43b2-4bc0-9a43-1a509d41a66f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | 3-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxybutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14O7/c1-5-3-7(13)4-8(14)9(5)12(18)19-6(2)10(15)11(16)17/h3-4,6,10,13-15H,1-2H3,(H,16,17) |
| InChI Key | FVDXFIDUJCLVRQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H14O7 |
| Molecular Weight | 270.23 g/mol |
| Exact Mass | 270.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 0.40 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8251 | 82.51% |
| Caco-2 | - | 0.8392 | 83.92% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8255 | 82.55% |
| OATP2B1 inhibitior | - | 0.7184 | 71.84% |
| OATP1B1 inhibitior | + | 0.9353 | 93.53% |
| OATP1B3 inhibitior | + | 0.9290 | 92.90% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9170 | 91.70% |
| P-glycoprotein inhibitior | - | 0.9502 | 95.02% |
| P-glycoprotein substrate | - | 0.9488 | 94.88% |
| CYP3A4 substrate | - | 0.5602 | 56.02% |
| CYP2C9 substrate | - | 0.6066 | 60.66% |
| CYP2D6 substrate | - | 0.8833 | 88.33% |
| CYP3A4 inhibition | - | 0.9240 | 92.40% |
| CYP2C9 inhibition | - | 0.8581 | 85.81% |
| CYP2C19 inhibition | - | 0.9546 | 95.46% |
| CYP2D6 inhibition | - | 0.9355 | 93.55% |
| CYP1A2 inhibition | - | 0.9136 | 91.36% |
| CYP2C8 inhibition | - | 0.7464 | 74.64% |
| CYP inhibitory promiscuity | - | 0.9493 | 94.93% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7748 | 77.48% |
| Carcinogenicity (trinary) | Non-required | 0.7582 | 75.82% |
| Eye corrosion | - | 0.9030 | 90.30% |
| Eye irritation | - | 0.6168 | 61.68% |
| Skin irritation | + | 0.5181 | 51.81% |
| Skin corrosion | - | 0.6829 | 68.29% |
| Ames mutagenesis | - | 0.6854 | 68.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7985 | 79.85% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6282 | 62.82% |
| skin sensitisation | - | 0.5566 | 55.66% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6223 | 62.23% |
| Acute Oral Toxicity (c) | III | 0.6786 | 67.86% |
| Estrogen receptor binding | + | 0.6828 | 68.28% |
| Androgen receptor binding | - | 0.4898 | 48.98% |
| Thyroid receptor binding | - | 0.6657 | 66.57% |
| Glucocorticoid receptor binding | - | 0.4725 | 47.25% |
| Aromatase binding | - | 0.5561 | 55.61% |
| PPAR gamma | - | 0.7302 | 73.02% |
| Honey bee toxicity | - | 0.8859 | 88.59% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9670 | 96.70% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.63% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.56% | 99.15% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.03% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.57% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.46% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 87.11% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.89% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.86% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.98% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.90% | 95.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.66% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.94% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.27% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.52% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.12% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162853734 |
| LOTUS | LTS0188149 |
| wikiData | Q104166809 |