2-Formyl-4-hydroxy-3-(hydroxymethyl)-6-methoxy-5-methylbenzoic acid
| Internal ID | e1817b13-21fe-450d-bb3d-24ae76d5964f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > O-methoxybenzoic acids and derivatives |
| IUPAC Name | 2-formyl-4-hydroxy-3-(hydroxymethyl)-6-methoxy-5-methylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12O6/c1-5-9(14)7(4-13)6(3-12)8(11(15)16)10(5)17-2/h3,13-14H,4H2,1-2H3,(H,15,16) |
| InChI Key | YOKAVNDMPGTUGD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H12O6 |
| Molecular Weight | 240.21 g/mol |
| Exact Mass | 240.06338810 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.71 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9170 | 91.70% |
| Caco-2 | - | 0.7091 | 70.91% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8470 | 84.70% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.6895 | 68.95% |
| OATP1B3 inhibitior | + | 0.9257 | 92.57% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9609 | 96.09% |
| P-glycoprotein inhibitior | - | 0.9298 | 92.98% |
| P-glycoprotein substrate | - | 0.9380 | 93.80% |
| CYP3A4 substrate | - | 0.5648 | 56.48% |
| CYP2C9 substrate | - | 0.5994 | 59.94% |
| CYP2D6 substrate | - | 0.8783 | 87.83% |
| CYP3A4 inhibition | - | 0.8892 | 88.92% |
| CYP2C9 inhibition | - | 0.8493 | 84.93% |
| CYP2C19 inhibition | - | 0.8621 | 86.21% |
| CYP2D6 inhibition | - | 0.9535 | 95.35% |
| CYP1A2 inhibition | - | 0.8021 | 80.21% |
| CYP2C8 inhibition | - | 0.7664 | 76.64% |
| CYP inhibitory promiscuity | - | 0.8888 | 88.88% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7843 | 78.43% |
| Carcinogenicity (trinary) | Non-required | 0.8066 | 80.66% |
| Eye corrosion | - | 0.9662 | 96.62% |
| Eye irritation | + | 0.7171 | 71.71% |
| Skin irritation | - | 0.7508 | 75.08% |
| Skin corrosion | - | 0.9554 | 95.54% |
| Ames mutagenesis | - | 0.5023 | 50.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6594 | 65.94% |
| Micronuclear | - | 0.6141 | 61.41% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.6590 | 65.90% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7259 | 72.59% |
| Acute Oral Toxicity (c) | III | 0.7083 | 70.83% |
| Estrogen receptor binding | + | 0.5725 | 57.25% |
| Androgen receptor binding | - | 0.7172 | 71.72% |
| Thyroid receptor binding | - | 0.7649 | 76.49% |
| Glucocorticoid receptor binding | - | 0.5560 | 55.60% |
| Aromatase binding | - | 0.6400 | 64.00% |
| PPAR gamma | - | 0.6008 | 60.08% |
| Honey bee toxicity | - | 0.9577 | 95.77% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7251 | 72.51% |
| Fish aquatic toxicity | + | 0.8958 | 89.58% |
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 | 96.43% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.38% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.04% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.60% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.92% | 91.71% |
| CHEMBL3194 | P02766 | Transthyretin | 83.36% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.79% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.66% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.65% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.50% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.01% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 12308829 |
| LOTUS | LTS0029091 |
| wikiData | Q105351362 |