Methyl 2-ormyl-3,4,5-trihydroxy-6-methylbenzoate
| Internal ID | cefe4b48-1cb1-41a2-baf4-5ceeacdbefc6 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives > Galloyl esters |
| IUPAC Name | methyl 2-formyl-3,4,5-trihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H10O6/c1-4-6(10(15)16-2)5(3-11)8(13)9(14)7(4)12/h3,12-14H,1-2H3 |
| InChI Key | RWVLNFASYOESSQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H10O6 |
| Molecular Weight | 226.18 g/mol |
| Exact Mass | 226.04773803 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.71 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| methyl 2-ormyl-3,4,5-trihydroxy-6-methylbenzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8099 | 80.99% |
| Caco-2 | - | 0.6773 | 67.73% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7812 | 78.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3252 | 32.52% |
| OATP1B3 inhibitior | + | 0.9291 | 92.91% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9643 | 96.43% |
| P-glycoprotein inhibitior | - | 0.9387 | 93.87% |
| P-glycoprotein substrate | - | 0.9027 | 90.27% |
| CYP3A4 substrate | - | 0.5445 | 54.45% |
| CYP2C9 substrate | - | 0.7993 | 79.93% |
| CYP2D6 substrate | - | 0.8700 | 87.00% |
| CYP3A4 inhibition | - | 0.9338 | 93.38% |
| CYP2C9 inhibition | - | 0.9018 | 90.18% |
| CYP2C19 inhibition | - | 0.9511 | 95.11% |
| CYP2D6 inhibition | - | 0.9350 | 93.50% |
| CYP1A2 inhibition | - | 0.9083 | 90.83% |
| CYP2C8 inhibition | - | 0.7933 | 79.33% |
| CYP inhibitory promiscuity | - | 0.9576 | 95.76% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7748 | 77.48% |
| Carcinogenicity (trinary) | Non-required | 0.7522 | 75.22% |
| Eye corrosion | - | 0.8809 | 88.09% |
| Eye irritation | + | 0.8235 | 82.35% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.7915 | 79.15% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5872 | 58.72% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7397 | 73.97% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6780 | 67.80% |
| Acute Oral Toxicity (c) | III | 0.5401 | 54.01% |
| Estrogen receptor binding | + | 0.6756 | 67.56% |
| Androgen receptor binding | - | 0.5794 | 57.94% |
| Thyroid receptor binding | - | 0.7580 | 75.80% |
| Glucocorticoid receptor binding | - | 0.5933 | 59.33% |
| Aromatase binding | - | 0.7748 | 77.48% |
| PPAR gamma | - | 0.7678 | 76.78% |
| Honey bee toxicity | - | 0.9456 | 94.56% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9314 | 93.14% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.67% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.79% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.29% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.68% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.51% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.08% | 96.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.47% | 94.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.22% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146683025 |
| LOTUS | LTS0182441 |
| wikiData | Q105246779 |