2-Formyl-3,5-dihydroxy-4-hydroxymethylbenzoic acid
| Internal ID | f92f057c-e914-4bf1-988d-b41094d1e760 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 2-formyl-3,5-dihydroxy-4-(hydroxymethyl)benzoic acid |
| SMILES (Canonical) | C1=C(C(=C(C(=C1O)CO)O)C=O)C(=O)O |
| SMILES (Isomeric) | C1=C(C(=C(C(=C1O)CO)O)C=O)C(=O)O |
| InChI | InChI=1S/C9H8O6/c10-2-5-4(9(14)15)1-7(12)6(3-11)8(5)13/h1-2,11-13H,3H2,(H,14,15) |
| InChI Key | UDUIGHPTNBWQKT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H8O6 |
| Molecular Weight | 212.16 g/mol |
| Exact Mass | 212.03208797 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.10 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9208 | 92.08% |
| Caco-2 | - | 0.7873 | 78.73% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8198 | 81.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7505 | 75.05% |
| OATP1B3 inhibitior | + | 0.9341 | 93.41% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9771 | 97.71% |
| P-glycoprotein inhibitior | - | 0.9799 | 97.99% |
| P-glycoprotein substrate | - | 0.9491 | 94.91% |
| CYP3A4 substrate | - | 0.7630 | 76.30% |
| CYP2C9 substrate | - | 0.6447 | 64.47% |
| CYP2D6 substrate | - | 0.8856 | 88.56% |
| CYP3A4 inhibition | - | 0.8997 | 89.97% |
| CYP2C9 inhibition | - | 0.9338 | 93.38% |
| CYP2C19 inhibition | - | 0.9253 | 92.53% |
| CYP2D6 inhibition | - | 0.9646 | 96.46% |
| CYP1A2 inhibition | - | 0.9432 | 94.32% |
| CYP2C8 inhibition | - | 0.8448 | 84.48% |
| CYP inhibitory promiscuity | - | 0.9522 | 95.22% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7734 | 77.34% |
| Carcinogenicity (trinary) | Non-required | 0.8332 | 83.32% |
| Eye corrosion | - | 0.9671 | 96.71% |
| Eye irritation | + | 0.9689 | 96.89% |
| Skin irritation | + | 0.5818 | 58.18% |
| Skin corrosion | - | 0.9584 | 95.84% |
| Ames mutagenesis | - | 0.6423 | 64.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8974 | 89.74% |
| Micronuclear | + | 0.5133 | 51.33% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | + | 0.5804 | 58.04% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7352 | 73.52% |
| Acute Oral Toxicity (c) | III | 0.6326 | 63.26% |
| Estrogen receptor binding | - | 0.6278 | 62.78% |
| Androgen receptor binding | - | 0.5652 | 56.52% |
| Thyroid receptor binding | - | 0.7228 | 72.28% |
| Glucocorticoid receptor binding | + | 0.6202 | 62.02% |
| Aromatase binding | - | 0.7772 | 77.72% |
| PPAR gamma | + | 0.5755 | 57.55% |
| Honey bee toxicity | - | 0.9558 | 95.58% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | + | 0.9131 | 91.31% |
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 | 97.41% | 98.11% |
| CHEMBL3194 | P02766 | Transthyretin | 94.32% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.24% | 95.56% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 91.14% | 95.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.58% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.60% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.24% | 91.71% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.15% | 83.57% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.67% | 89.34% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.36% | 94.42% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.24% | 87.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.08% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15726674 |
| LOTUS | LTS0134618 |
| wikiData | Q77369309 |