2-(2,4-Dihydroxy-6-methylbenzoyl)oxy-3-hydroxybutanoic acid
| Internal ID | 01f4853e-bb98-4f24-8bfa-23b550c4f60e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | 2-(2,4-dihydroxy-6-methylbenzoyl)oxy-3-hydroxybutanoic acid |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)OC(C(C)O)C(=O)O)O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)OC(C(C)O)C(=O)O)O)O |
| InChI | InChI=1S/C12H14O7/c1-5-3-7(14)4-8(15)9(5)12(18)19-10(6(2)13)11(16)17/h3-4,6,10,13-15H,1-2H3,(H,16,17) |
| InChI Key | WMEMDOSDWIVLJM-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 | + | 0.8922 | 89.22% |
| Caco-2 | + | 0.5572 | 55.72% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8296 | 82.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9261 | 92.61% |
| OATP1B3 inhibitior | + | 0.9057 | 90.57% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9092 | 90.92% |
| P-glycoprotein inhibitior | - | 0.9383 | 93.83% |
| P-glycoprotein substrate | - | 0.9325 | 93.25% |
| CYP3A4 substrate | - | 0.5782 | 57.82% |
| CYP2C9 substrate | - | 0.6091 | 60.91% |
| CYP2D6 substrate | - | 0.8874 | 88.74% |
| CYP3A4 inhibition | - | 0.9238 | 92.38% |
| CYP2C9 inhibition | - | 0.7240 | 72.40% |
| CYP2C19 inhibition | - | 0.9065 | 90.65% |
| CYP2D6 inhibition | - | 0.9176 | 91.76% |
| CYP1A2 inhibition | - | 0.9307 | 93.07% |
| CYP2C8 inhibition | - | 0.6948 | 69.48% |
| CYP inhibitory promiscuity | - | 0.9091 | 90.91% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7548 | 75.48% |
| Carcinogenicity (trinary) | Non-required | 0.7875 | 78.75% |
| Eye corrosion | - | 0.8170 | 81.70% |
| Eye irritation | - | 0.6287 | 62.87% |
| Skin irritation | + | 0.5299 | 52.99% |
| Skin corrosion | - | 0.7701 | 77.01% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6890 | 68.90% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5657 | 56.57% |
| skin sensitisation | - | 0.5891 | 58.91% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6478 | 64.78% |
| Acute Oral Toxicity (c) | III | 0.5774 | 57.74% |
| Estrogen receptor binding | - | 0.7076 | 70.76% |
| Androgen receptor binding | - | 0.5936 | 59.36% |
| Thyroid receptor binding | - | 0.6614 | 66.14% |
| Glucocorticoid receptor binding | - | 0.7769 | 77.69% |
| Aromatase binding | - | 0.6906 | 69.06% |
| PPAR gamma | - | 0.6687 | 66.87% |
| Honey bee toxicity | - | 0.8698 | 86.98% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9607 | 96.07% |
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 | 94.36% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.75% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.22% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.54% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.18% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.63% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.53% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 86.16% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.07% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.70% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.80% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.72% | 95.50% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 82.21% | 95.70% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.35% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.27% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162896226 |
| LOTUS | LTS0023627 |
| wikiData | Q104200398 |