5-Hydroxy-3-methoxy-4-methylbenzene-1,2-dicarbaldehyde
| Internal ID | 7464199e-5c08-476c-88ee-b06c19332289 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 5-hydroxy-3-methoxy-4-methylphthalaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H10O4/c1-6-9(13)3-7(4-11)8(5-12)10(6)14-2/h3-5,13H,1-2H3 |
| InChI Key | VKLDQCUGHRGDAN-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H10O4 |
| Molecular Weight | 194.18 g/mol |
| Exact Mass | 194.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.33 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 642-27-3 |
| 5-Hydroxy-3-methoxy-4-methylbenzene-1,2-dicarbaldehyde |
| 5-hydroxy-3-methoxy-4-methylphthalaldehyde |
| orb3024805 |
| DTXSID70487445 |
| CHEBI:220777 |
| HY-N14552 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9875 | 98.75% |
| Caco-2 | + | 0.7935 | 79.35% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.9275 | 92.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7964 | 79.64% |
| OATP1B3 inhibitior | + | 0.9811 | 98.11% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9405 | 94.05% |
| P-glycoprotein inhibitior | - | 0.9568 | 95.68% |
| P-glycoprotein substrate | - | 0.9749 | 97.49% |
| CYP3A4 substrate | - | 0.6224 | 62.24% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.7879 | 78.79% |
| CYP3A4 inhibition | - | 0.9072 | 90.72% |
| CYP2C9 inhibition | - | 0.9747 | 97.47% |
| CYP2C19 inhibition | - | 0.7817 | 78.17% |
| CYP2D6 inhibition | - | 0.8979 | 89.79% |
| CYP1A2 inhibition | - | 0.5465 | 54.65% |
| CYP2C8 inhibition | - | 0.8475 | 84.75% |
| CYP inhibitory promiscuity | - | 0.8945 | 89.45% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6503 | 65.03% |
| Carcinogenicity (trinary) | Non-required | 0.7224 | 72.24% |
| Eye corrosion | + | 0.6374 | 63.74% |
| Eye irritation | + | 0.9567 | 95.67% |
| Skin irritation | + | 0.6055 | 60.55% |
| Skin corrosion | - | 0.9087 | 90.87% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7634 | 76.34% |
| Micronuclear | + | 0.5733 | 57.33% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8525 | 85.25% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5814 | 58.14% |
| Acute Oral Toxicity (c) | II | 0.5213 | 52.13% |
| Estrogen receptor binding | + | 0.6521 | 65.21% |
| Androgen receptor binding | - | 0.6600 | 66.00% |
| Thyroid receptor binding | - | 0.6509 | 65.09% |
| Glucocorticoid receptor binding | - | 0.8113 | 81.13% |
| Aromatase binding | - | 0.5426 | 54.26% |
| PPAR gamma | - | 0.6400 | 64.00% |
| Honey bee toxicity | - | 0.9300 | 93.00% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6655 | 66.55% |
| Fish aquatic toxicity | + | 0.9116 | 91.16% |
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 | 99.04% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.15% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.37% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.58% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.90% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.83% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.74% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.24% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 81.05% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.39% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 12314841 |
| LOTUS | LTS0157963 |
| wikiData | Q77569493 |