Benzaldehyde, 4-hydroxy-2-methoxy-3,6-dimethyl-
| Internal ID | b406fe53-b5fa-4342-864c-82a839403038 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 4-hydroxy-2-methoxy-3,6-dimethylbenzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12O3/c1-6-4-9(12)7(2)10(13-3)8(6)5-11/h4-5,12H,1-3H3 |
| InChI Key | KHHDJKGGBJWOCP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H12O3 |
| Molecular Weight | 180.20 g/mol |
| Exact Mass | 180.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.83 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| benzaldehyde, 4-hydroxy-2-methoxy-3,6-dimethyl- |
| 114090-44-7 |
| 6-dimethyl-4-hydrxy-2-methoxybenzaldehyde ( |
| DTXSID50349032 |
| CHEBI:199828 |
| InChI=1/C10H12O3/c1-6-4-9(12)7(2)10(13-3)8(6)5-11/h4-5,12H,1-3H |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.8290 | 82.90% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.9357 | 93.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8964 | 89.64% |
| OATP1B3 inhibitior | + | 0.9813 | 98.13% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9607 | 96.07% |
| P-glycoprotein inhibitior | - | 0.9606 | 96.06% |
| P-glycoprotein substrate | - | 0.9742 | 97.42% |
| CYP3A4 substrate | - | 0.6356 | 63.56% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.7879 | 78.79% |
| CYP3A4 inhibition | - | 0.9197 | 91.97% |
| CYP2C9 inhibition | - | 0.9940 | 99.40% |
| CYP2C19 inhibition | - | 0.7603 | 76.03% |
| CYP2D6 inhibition | - | 0.9526 | 95.26% |
| CYP1A2 inhibition | - | 0.5564 | 55.64% |
| CYP2C8 inhibition | - | 0.8091 | 80.91% |
| CYP inhibitory promiscuity | - | 0.8162 | 81.62% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6688 | 66.88% |
| Carcinogenicity (trinary) | Non-required | 0.6552 | 65.52% |
| Eye corrosion | + | 0.8387 | 83.87% |
| Eye irritation | + | 0.9844 | 98.44% |
| Skin irritation | + | 0.7418 | 74.18% |
| Skin corrosion | - | 0.9593 | 95.93% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6287 | 62.87% |
| Micronuclear | - | 0.5467 | 54.67% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8358 | 83.58% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6279 | 62.79% |
| Acute Oral Toxicity (c) | III | 0.8750 | 87.50% |
| Estrogen receptor binding | - | 0.6681 | 66.81% |
| Androgen receptor binding | - | 0.7293 | 72.93% |
| Thyroid receptor binding | - | 0.7128 | 71.28% |
| Glucocorticoid receptor binding | - | 0.8526 | 85.26% |
| Aromatase binding | - | 0.7221 | 72.21% |
| PPAR gamma | - | 0.7243 | 72.43% |
| Honey bee toxicity | - | 0.9480 | 94.80% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8481 | 84.81% |
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 | 97.75% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.67% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.09% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.77% | 93.40% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.82% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.53% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.90% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.33% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.25% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 81.08% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 642548 |
| LOTUS | LTS0248265 |
| wikiData | Q75067961 |