2,3-Dimethoxybenzaldehyde
| Internal ID | c0eed229-e14b-44f0-b6c4-6021770b6b0e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes |
| IUPAC Name | 2,3-dimethoxybenzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H10O3/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-6H,1-2H3 |
| InChI Key | JIVGSHFYXPRRSZ-UHFFFAOYSA-N |
| Popularity | 163 references in papers |
| Molecular Formula | C9H10O3 |
| Molecular Weight | 166.17 g/mol |
| Exact Mass | 166.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.52 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 86-51-1 |
| o-Veratraldehyde |
| Benzaldehyde, 2,3-dimethoxy- |
| MFCD00003309 |
| 5,6-Dimethoxybenzaldehyde |
| 8ALP3SY00L |
| 2,3-Dimethoxybenzaldehyde-d6 |
| NSC-6314 |
| NSC-51953 |
| NSC-403661 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9975 | 99.75% |
| Caco-2 | + | 0.9077 | 90.77% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.9101 | 91.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8922 | 89.22% |
| OATP1B3 inhibitior | + | 0.9912 | 99.12% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9443 | 94.43% |
| P-glycoprotein inhibitior | - | 0.9756 | 97.56% |
| P-glycoprotein substrate | - | 0.9603 | 96.03% |
| CYP3A4 substrate | - | 0.6263 | 62.63% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.7118 | 71.18% |
| CYP3A4 inhibition | - | 0.9209 | 92.09% |
| CYP2C9 inhibition | - | 0.9755 | 97.55% |
| CYP2C19 inhibition | + | 0.5443 | 54.43% |
| CYP2D6 inhibition | - | 0.9674 | 96.74% |
| CYP1A2 inhibition | + | 0.7929 | 79.29% |
| CYP2C8 inhibition | - | 0.8669 | 86.69% |
| CYP inhibitory promiscuity | - | 0.6498 | 64.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7583 | 75.83% |
| Carcinogenicity (trinary) | Non-required | 0.5485 | 54.85% |
| Eye corrosion | + | 0.9637 | 96.37% |
| Eye irritation | + | 0.9948 | 99.48% |
| Skin irritation | + | 0.8196 | 81.96% |
| Skin corrosion | - | 0.9298 | 92.98% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5112 | 51.12% |
| Micronuclear | + | 0.5033 | 50.33% |
| Hepatotoxicity | + | 0.6409 | 64.09% |
| skin sensitisation | - | 0.6435 | 64.35% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.7096 | 70.96% |
| Acute Oral Toxicity (c) | III | 0.8817 | 88.17% |
| Estrogen receptor binding | - | 0.8484 | 84.84% |
| Androgen receptor binding | - | 0.8710 | 87.10% |
| Thyroid receptor binding | - | 0.7981 | 79.81% |
| Glucocorticoid receptor binding | - | 0.9310 | 93.10% |
| Aromatase binding | - | 0.8483 | 84.83% |
| PPAR gamma | - | 0.8870 | 88.70% |
| Honey bee toxicity | - | 0.9418 | 94.18% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8376 | 83.76% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.66% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.49% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.16% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.39% | 96.09% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 89.86% | 98.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.67% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.84% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.72% | 95.50% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.07% | 90.20% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 82.76% | 94.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 66581 |
| LOTUS | LTS0020620 |
| wikiData | Q27270112 |