3-Methylorcylaldehyde
| Internal ID | 9f5e940f-432d-43f8-898b-ef00016f04ad |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Xylenes > Xylenols > p-Xylenols |
| IUPAC Name | 2,4-dihydroxy-3,6-dimethylbenzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H10O3/c1-5-3-8(11)6(2)9(12)7(5)4-10/h3-4,11-12H,1-2H3 |
| InChI Key | XOAAGSCMGLMPKG-UHFFFAOYSA-N |
| Popularity | 14 references in papers |
| Molecular Formula | C9H10O3 |
| Molecular Weight | 166.17 g/mol |
| Exact Mass | 166.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.53 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| .beta.-Orcinaldehyde |
| 3-methylorcinaldehyde |
| 3-Methylorcylaldehyde |
| Benzaldehyde, 2,4-dihydroxy-3,6-dimethyl- |
| CHEMBL448641 |
| SCHEMBL17311322 |
| XOAAGSCMGLMPKG-UHFFFAOYSA-N |
| AKOS022637163 |
| KJY |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | + | 0.9093 | 90.93% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.9091 | 90.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8405 | 84.05% |
| OATP1B3 inhibitior | + | 0.9801 | 98.01% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9334 | 93.34% |
| P-glycoprotein inhibitior | - | 0.9713 | 97.13% |
| P-glycoprotein substrate | - | 0.9788 | 97.88% |
| CYP3A4 substrate | - | 0.6954 | 69.54% |
| CYP2C9 substrate | - | 0.6187 | 61.87% |
| CYP2D6 substrate | - | 0.8275 | 82.75% |
| CYP3A4 inhibition | - | 0.5809 | 58.09% |
| CYP2C9 inhibition | - | 0.5919 | 59.19% |
| CYP2C19 inhibition | + | 0.5129 | 51.29% |
| CYP2D6 inhibition | - | 0.9201 | 92.01% |
| CYP1A2 inhibition | + | 0.6104 | 61.04% |
| CYP2C8 inhibition | - | 0.9235 | 92.35% |
| CYP inhibitory promiscuity | - | 0.6199 | 61.99% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7456 | 74.56% |
| Carcinogenicity (trinary) | Non-required | 0.7885 | 78.85% |
| Eye corrosion | + | 0.9024 | 90.24% |
| Eye irritation | + | 0.9820 | 98.20% |
| Skin irritation | + | 0.8666 | 86.66% |
| Skin corrosion | + | 0.5929 | 59.29% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7467 | 74.67% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | + | 0.9143 | 91.43% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6513 | 65.13% |
| Acute Oral Toxicity (c) | III | 0.9162 | 91.62% |
| Estrogen receptor binding | - | 0.6271 | 62.71% |
| Androgen receptor binding | - | 0.5521 | 55.21% |
| Thyroid receptor binding | - | 0.7291 | 72.91% |
| Glucocorticoid receptor binding | - | 0.7319 | 73.19% |
| Aromatase binding | - | 0.8458 | 84.58% |
| PPAR gamma | - | 0.5990 | 59.90% |
| Honey bee toxicity | - | 0.9694 | 96.94% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8910 | 89.10% |
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 | 98.57% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.25% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.24% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.46% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.29% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.64% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.51% | 93.40% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.54% | 83.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.65% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 81.07% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 596811 |
| LOTUS | LTS0163150 |
| wikiData | Q104201182 |