3,4-Dimethoxy-5-hydroxybenzaldehyde
| Internal ID | 247dceed-bcd8-4acd-92ab-8905a2039d4d |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 3-hydroxy-4,5-dimethoxybenzaldehyde |
| SMILES (Canonical) | COC1=CC(=CC(=C1OC)O)C=O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1OC)O)C=O |
| InChI | InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3 |
| InChI Key | NVLTWXMZECWWPC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H10O4 |
| Molecular Weight | 182.17 g/mol |
| Exact Mass | 182.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.22 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 29865-90-5 |
| 3-Hydroxy-4,5-dimethoxybenzaldehyde |
| DTXSID50183978 |
| RefChem:486252 |
| DTXCID90106469 |
| 624-297-7 |
| 5-Hydroxy-3,4-dimethoxybenzaldehyde |
| MFCD00010442 |
| Benzaldehyde, 3-hydroxy-4,5-dimethoxy- |
| 3-hydroxy-4,5-dimethoxy-benzaldehyde |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | + | 0.6471 | 64.71% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8953 | 89.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8772 | 87.72% |
| OATP1B3 inhibitior | + | 0.9867 | 98.67% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9318 | 93.18% |
| P-glycoprotein inhibitior | - | 0.9584 | 95.84% |
| P-glycoprotein substrate | - | 0.9767 | 97.67% |
| CYP3A4 substrate | - | 0.6195 | 61.95% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | - | 0.6929 | 69.29% |
| CYP3A4 inhibition | - | 0.8604 | 86.04% |
| CYP2C9 inhibition | - | 0.9870 | 98.70% |
| CYP2C19 inhibition | - | 0.6495 | 64.95% |
| CYP2D6 inhibition | - | 0.9356 | 93.56% |
| CYP1A2 inhibition | - | 0.6708 | 67.08% |
| CYP2C8 inhibition | - | 0.6868 | 68.68% |
| CYP inhibitory promiscuity | - | 0.8207 | 82.07% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7494 | 74.94% |
| Carcinogenicity (trinary) | Non-required | 0.6717 | 67.17% |
| Eye corrosion | + | 0.8321 | 83.21% |
| Eye irritation | + | 0.9868 | 98.68% |
| Skin irritation | + | 0.7661 | 76.61% |
| Skin corrosion | - | 0.9443 | 94.43% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5560 | 55.60% |
| Micronuclear | + | 0.5333 | 53.33% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.6889 | 68.89% |
| Respiratory toxicity | - | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.4862 | 48.62% |
| Acute Oral Toxicity (c) | III | 0.6529 | 65.29% |
| Estrogen receptor binding | - | 0.7667 | 76.67% |
| Androgen receptor binding | - | 0.8435 | 84.35% |
| Thyroid receptor binding | - | 0.8308 | 83.08% |
| Glucocorticoid receptor binding | - | 0.8938 | 89.38% |
| Aromatase binding | - | 0.7636 | 76.36% |
| PPAR gamma | - | 0.8191 | 81.91% |
| Honey bee toxicity | - | 0.9309 | 93.09% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5555 | 55.55% |
| Fish aquatic toxicity | + | 0.8255 | 82.55% |
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 | 95.92% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.48% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.38% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.92% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 89.86% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.35% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.28% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.73% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.97% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.88% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.18% | 90.20% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.95% | 80.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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