3-Acetylbenzaldehyde
| Internal ID | db27394a-e7c6-4004-8427-1a5bd0e6d4ae |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 3-acetylbenzaldehyde |
| SMILES (Canonical) | CC(=O)C1=CC=CC(=C1)C=O |
| SMILES (Isomeric) | CC(=O)C1=CC=CC(=C1)C=O |
| InChI | InChI=1S/C9H8O2/c1-7(11)9-4-2-3-8(5-9)6-10/h2-6H,1H3 |
| InChI Key | QVNFUJVNBRCKNJ-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C9H8O2 |
| Molecular Weight | 148.16 g/mol |
| Exact Mass | 148.052429494 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.70 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 41908-11-6 |
| 3-Formylacetophenone |
| m-formylacetophenone |
| 3-acetyl-benzaldehyde |
| benzaldehyde, 3-acetyl- |
| 3-Acetylbenzaldehyde, 95% |
| 3'-FORMYLACETOPHENONE |
| 1-(3-formylphenyl)-ethanone |
| SCHEMBL1482839 |
| 3-ACETYLBENZALDEHYDE 97 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.9172 | 91.72% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8277 | 82.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9171 | 91.71% |
| OATP1B3 inhibitior | + | 0.9763 | 97.63% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8663 | 86.63% |
| P-glycoprotein inhibitior | - | 0.9846 | 98.46% |
| P-glycoprotein substrate | - | 0.9317 | 93.17% |
| CYP3A4 substrate | - | 0.7232 | 72.32% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.7909 | 79.09% |
| CYP3A4 inhibition | - | 0.9599 | 95.99% |
| CYP2C9 inhibition | - | 0.9305 | 93.05% |
| CYP2C19 inhibition | - | 0.9237 | 92.37% |
| CYP2D6 inhibition | - | 0.9525 | 95.25% |
| CYP1A2 inhibition | - | 0.7479 | 74.79% |
| CYP2C8 inhibition | - | 0.8411 | 84.11% |
| CYP inhibitory promiscuity | - | 0.8962 | 89.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5277 | 52.77% |
| Carcinogenicity (trinary) | Non-required | 0.6918 | 69.18% |
| Eye corrosion | + | 0.9824 | 98.24% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.9318 | 93.18% |
| Skin corrosion | + | 0.7098 | 70.98% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7723 | 77.23% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | + | 0.9131 | 91.31% |
| Respiratory toxicity | - | 0.9222 | 92.22% |
| Reproductive toxicity | - | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5280 | 52.80% |
| Acute Oral Toxicity (c) | III | 0.8668 | 86.68% |
| Estrogen receptor binding | - | 0.9265 | 92.65% |
| Androgen receptor binding | - | 0.9426 | 94.26% |
| Thyroid receptor binding | - | 0.8279 | 82.79% |
| Glucocorticoid receptor binding | - | 0.9599 | 95.99% |
| Aromatase binding | - | 0.8577 | 85.77% |
| PPAR gamma | - | 0.9638 | 96.38% |
| Honey bee toxicity | - | 0.9848 | 98.48% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.6502 | 65.02% |
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 | 94.39% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.52% | 86.33% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 92.33% | 87.67% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.97% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.47% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.58% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.00% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.15% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.60% | 96.09% |
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 | 643436 |
| LOTUS | LTS0273815 |
| wikiData | Q77381726 |