4-Hydroxy-2-methoxy-6-methylbenzaldehyde
| Internal ID | ed0f24ba-db12-4587-a4fc-f0246582cf3d |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 4-hydroxy-2-methoxy-6-methylbenzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H10O3/c1-6-3-7(11)4-9(12-2)8(6)5-10/h3-5,11H,1-2H3 |
| InChI Key | FQOTZLQTVXWZQZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H10O3 |
| Molecular Weight | 166.17 g/mol |
| Exact Mass | 166.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.52 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 67088-25-9 |
| Isoevernin aldehyde |
| SCHEMBL2027384 |
| DTXSID50558768 |
| FQOTZLQTVXWZQZ-UHFFFAOYSA-N |
| 4-hydroxy-2-methoxy-6-methyl-benzaldehyde |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.9072 | 90.72% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.9435 | 94.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8981 | 89.81% |
| OATP1B3 inhibitior | + | 0.9908 | 99.08% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9366 | 93.66% |
| P-glycoprotein inhibitior | - | 0.9671 | 96.71% |
| P-glycoprotein substrate | - | 0.9561 | 95.61% |
| CYP3A4 substrate | - | 0.6162 | 61.62% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.7879 | 78.79% |
| CYP3A4 inhibition | - | 0.9251 | 92.51% |
| CYP2C9 inhibition | - | 0.9884 | 98.84% |
| CYP2C19 inhibition | - | 0.5608 | 56.08% |
| CYP2D6 inhibition | - | 0.9532 | 95.32% |
| CYP1A2 inhibition | + | 0.5201 | 52.01% |
| CYP2C8 inhibition | - | 0.6498 | 64.98% |
| CYP inhibitory promiscuity | - | 0.8116 | 81.16% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6628 | 66.28% |
| Carcinogenicity (trinary) | Non-required | 0.6599 | 65.99% |
| Eye corrosion | + | 0.9364 | 93.64% |
| Eye irritation | + | 0.9944 | 99.44% |
| Skin irritation | + | 0.8629 | 86.29% |
| Skin corrosion | - | 0.9424 | 94.24% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6145 | 61.45% |
| Micronuclear | - | 0.5167 | 51.67% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.7130 | 71.30% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.6430 | 64.30% |
| Acute Oral Toxicity (c) | III | 0.8851 | 88.51% |
| Estrogen receptor binding | - | 0.7856 | 78.56% |
| Androgen receptor binding | - | 0.6943 | 69.43% |
| Thyroid receptor binding | - | 0.7248 | 72.48% |
| Glucocorticoid receptor binding | - | 0.9174 | 91.74% |
| Aromatase binding | - | 0.7242 | 72.42% |
| PPAR gamma | - | 0.7714 | 77.14% |
| Honey bee toxicity | - | 0.8780 | 87.80% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8356 | 83.56% |
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 | 97.16% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.08% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.12% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.54% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.79% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 82.24% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.92% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.71% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.33% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.29% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.46% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.24% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14309396 |
| LOTUS | LTS0088749 |
| wikiData | Q77564827 |