(3,4-Dihydroxyphenyl)acetaldehyde
| Internal ID | 156327eb-0d69-434b-a073-b387ef6d5368 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylacetaldehydes |
| IUPAC Name | 2-(3,4-dihydroxyphenyl)acetaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H8O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,4-5,10-11H,3H2 |
| InChI Key | IADQVXRMSNIUEL-UHFFFAOYSA-N |
| Popularity | 404 references in papers |
| Molecular Formula | C8H8O3 |
| Molecular Weight | 152.15 g/mol |
| Exact Mass | 152.047344113 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.84 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 5707-55-1 |
| Dopal |
| 2-(3,4-dihydroxyphenyl)acetaldehyde |
| Protocatechuatealdehyde |
| F2E9Q24TSL |
| Benzeneacetaldehyde, 3,4-dihydroxy- |
| UNII-F2E9Q24TSL |
| Dopal (>80%) |
| SCHEMBL891837 |
| GTPL6632 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9729 | 97.29% |
| Caco-2 | + | 0.7219 | 72.19% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8924 | 89.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9493 | 94.93% |
| OATP1B3 inhibitior | + | 0.9701 | 97.01% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9745 | 97.45% |
| P-glycoprotein inhibitior | - | 0.9882 | 98.82% |
| P-glycoprotein substrate | - | 0.9734 | 97.34% |
| CYP3A4 substrate | - | 0.7659 | 76.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6966 | 69.66% |
| CYP3A4 inhibition | - | 0.8439 | 84.39% |
| CYP2C9 inhibition | - | 0.8519 | 85.19% |
| CYP2C19 inhibition | - | 0.8346 | 83.46% |
| CYP2D6 inhibition | - | 0.8974 | 89.74% |
| CYP1A2 inhibition | - | 0.8146 | 81.46% |
| CYP2C8 inhibition | - | 0.9175 | 91.75% |
| CYP inhibitory promiscuity | - | 0.7987 | 79.87% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7623 | 76.23% |
| Carcinogenicity (trinary) | Non-required | 0.5520 | 55.20% |
| Eye corrosion | + | 0.6025 | 60.25% |
| Eye irritation | + | 0.9965 | 99.65% |
| Skin irritation | + | 0.8699 | 86.99% |
| Skin corrosion | + | 0.5389 | 53.89% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8276 | 82.76% |
| Micronuclear | + | 0.6118 | 61.18% |
| Hepatotoxicity | - | 0.5197 | 51.97% |
| skin sensitisation | + | 0.9288 | 92.88% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7580 | 75.80% |
| Acute Oral Toxicity (c) | III | 0.7523 | 75.23% |
| Estrogen receptor binding | - | 0.6967 | 69.67% |
| Androgen receptor binding | - | 0.5534 | 55.34% |
| Thyroid receptor binding | - | 0.6936 | 69.36% |
| Glucocorticoid receptor binding | - | 0.6436 | 64.36% |
| Aromatase binding | - | 0.6974 | 69.74% |
| PPAR gamma | - | 0.5700 | 57.00% |
| Honey bee toxicity | - | 0.8348 | 83.48% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7903 | 79.03% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.22% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.12% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.82% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.77% | 91.49% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.43% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.63% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 84.48% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.85% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.82% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.25% | 94.45% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 82.23% | 98.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.11% | 93.40% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.00% | 99.17% |
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 | 119219 |
| LOTUS | LTS0271507 |
| wikiData | Q4634065 |