4-Hydroxy-3,5-dimethoxy benzoic acid 2-hydroxy-1-(hydroxymethyl)ethyl ester
| Internal ID | 54ba84c2-5cb5-49da-bcb0-cb459569fb99 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives |
| IUPAC Name | 1,3-dihydroxypropan-2-yl 4-hydroxy-3,5-dimethoxybenzoate |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C(=O)OC(CO)CO |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C(=O)OC(CO)CO |
| InChI | InChI=1S/C12H16O7/c1-17-9-3-7(4-10(18-2)11(9)15)12(16)19-8(5-13)6-14/h3-4,8,13-15H,5-6H2,1-2H3 |
| InChI Key | XNWSHCWMPQATIY-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H16O7 |
| Molecular Weight | 272.25 g/mol |
| Exact Mass | 272.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.08 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8932 | 89.32% |
| Caco-2 | + | 0.4908 | 49.08% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7892 | 78.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7897 | 78.97% |
| OATP1B3 inhibitior | + | 0.9541 | 95.41% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9002 | 90.02% |
| P-glycoprotein inhibitior | - | 0.9176 | 91.76% |
| P-glycoprotein substrate | - | 0.8408 | 84.08% |
| CYP3A4 substrate | - | 0.5851 | 58.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7906 | 79.06% |
| CYP3A4 inhibition | - | 0.9207 | 92.07% |
| CYP2C9 inhibition | - | 0.8926 | 89.26% |
| CYP2C19 inhibition | - | 0.9222 | 92.22% |
| CYP2D6 inhibition | - | 0.9569 | 95.69% |
| CYP1A2 inhibition | - | 0.7954 | 79.54% |
| CYP2C8 inhibition | - | 0.6363 | 63.63% |
| CYP inhibitory promiscuity | - | 0.8832 | 88.32% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8423 | 84.23% |
| Carcinogenicity (trinary) | Non-required | 0.7691 | 76.91% |
| Eye corrosion | - | 0.9680 | 96.80% |
| Eye irritation | + | 0.7034 | 70.34% |
| Skin irritation | - | 0.7496 | 74.96% |
| Skin corrosion | - | 0.9709 | 97.09% |
| Ames mutagenesis | - | 0.7554 | 75.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5684 | 56.84% |
| Micronuclear | - | 0.6827 | 68.27% |
| Hepatotoxicity | - | 0.6468 | 64.68% |
| skin sensitisation | - | 0.6513 | 65.13% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7594 | 75.94% |
| Acute Oral Toxicity (c) | III | 0.7817 | 78.17% |
| Estrogen receptor binding | - | 0.4791 | 47.91% |
| Androgen receptor binding | - | 0.7332 | 73.32% |
| Thyroid receptor binding | - | 0.5122 | 51.22% |
| Glucocorticoid receptor binding | - | 0.5402 | 54.02% |
| Aromatase binding | + | 0.5466 | 54.66% |
| PPAR gamma | + | 0.5728 | 57.28% |
| Honey bee toxicity | - | 0.9415 | 94.15% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7288 | 72.88% |
| Fish aquatic toxicity | - | 0.4118 | 41.18% |
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 | 95.38% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.41% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.58% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.15% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.23% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.19% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.92% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.77% | 98.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.77% | 100.00% |
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 | 23583636 |
| LOTUS | LTS0171018 |
| wikiData | Q77513947 |