7-[4-(Dimethylamino)phenyl]-6-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide
| Internal ID | ea251b50-6884-4972-98ea-0f7fa12e09ad |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 7-[4-(dimethylamino)phenyl]-6-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide |
| SMILES (Canonical) | CC(=CC(C)(C(=O)C1=CC=C(C=C1)N(C)C)O)C=CC(=O)N |
| SMILES (Isomeric) | CC(=CC(C)(C(=O)C1=CC=C(C=C1)N(C)C)O)C=CC(=O)N |
| InChI | InChI=1S/C17H22N2O3/c1-12(5-10-15(18)20)11-17(2,22)16(21)13-6-8-14(9-7-13)19(3)4/h5-11,22H,1-4H3,(H2,18,20) |
| InChI Key | JASLHRGORGXSTG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22N2O3 |
| Molecular Weight | 302.37 g/mol |
| Exact Mass | 302.16304257 g/mol |
| Topological Polar Surface Area (TPSA) | 83.60 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 7-[4-(Dimethylamino)phenyl]-6-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide](https://plantaedb.com/storage/docs/compounds/2023/11/7-4-dimethylaminophenyl-6-hydroxy-46-dimethyl-7-oxohepta-24-dienamide.jpg "2D Structure of 7-[4-(Dimethylamino)phenyl]-6-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8496 | 84.96% |
| Caco-2 | + | 0.8167 | 81.67% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7560 | 75.60% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.9487 | 94.87% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5734 | 57.34% |
| P-glycoprotein inhibitior | - | 0.7513 | 75.13% |
| P-glycoprotein substrate | - | 0.7206 | 72.06% |
| CYP3A4 substrate | - | 0.5227 | 52.27% |
| CYP2C9 substrate | - | 0.7984 | 79.84% |
| CYP2D6 substrate | - | 0.8400 | 84.00% |
| CYP3A4 inhibition | - | 0.7847 | 78.47% |
| CYP2C9 inhibition | - | 0.7014 | 70.14% |
| CYP2C19 inhibition | - | 0.8311 | 83.11% |
| CYP2D6 inhibition | - | 0.9225 | 92.25% |
| CYP1A2 inhibition | - | 0.7479 | 74.79% |
| CYP2C8 inhibition | - | 0.7206 | 72.06% |
| CYP inhibitory promiscuity | - | 0.8660 | 86.60% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.6788 | 67.88% |
| Carcinogenicity (trinary) | Non-required | 0.5871 | 58.71% |
| Eye corrosion | - | 0.9779 | 97.79% |
| Eye irritation | - | 0.8156 | 81.56% |
| Skin irritation | - | 0.7931 | 79.31% |
| Skin corrosion | - | 0.9356 | 93.56% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4052 | 40.52% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6198 | 61.98% |
| skin sensitisation | - | 0.8595 | 85.95% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6928 | 69.28% |
| Acute Oral Toxicity (c) | III | 0.6519 | 65.19% |
| Estrogen receptor binding | + | 0.8280 | 82.80% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5364 | 53.64% |
| Glucocorticoid receptor binding | - | 0.7416 | 74.16% |
| Aromatase binding | + | 0.6828 | 68.28% |
| PPAR gamma | + | 0.6942 | 69.42% |
| Honey bee toxicity | - | 0.9613 | 96.13% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.7838 | 78.38% |
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 |
|---|---|---|---|---|
| CHEMBL2039 | P27338 | Monoamine oxidase B | 96.93% | 92.51% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.19% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.10% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.90% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.25% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.56% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.31% | 96.09% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 86.55% | 95.48% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.53% | 87.67% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.74% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.67% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.05% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.83% | 95.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.13% | 93.65% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.08% | 90.00% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 81.03% | 88.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.31% | 91.49% |
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 | 162819570 |
| LOTUS | LTS0165605 |
| wikiData | Q104169341 |