6-[2-(1,3-Dimethyl-4-oxocyclohexyl)ethenyl]-4,5-dihydroxy-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one
| Internal ID | c316dba7-3b02-48a9-a3f7-1646651bcff9 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Phenylquinolines |
| IUPAC Name | 6-[2-(1,3-dimethyl-4-oxocyclohexyl)ethenyl]-4,5-dihydroxy-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H29NO5/c1-16-15-25(2,14-12-20(16)28)13-11-17-9-10-19-21(22(17)29)26(31,18-7-5-4-6-8-18)23(32-3)24(30)27-19/h4-11,13,16,23,29,31H,12,14-15H2,1-3H3,(H,27,30) |
| InChI Key | QWVOGENNJWSIPL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H29NO5 |
| Molecular Weight | 435.50 g/mol |
| Exact Mass | 435.20457303 g/mol |
| Topological Polar Surface Area (TPSA) | 95.90 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 4.00 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 6-[2-(1,3-Dimethyl-4-oxocyclohexyl)ethenyl]-4,5-dihydroxy-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/2a12c660-85b1-11ee-aaf5-ab2da24f322c.jpg "2D Structure of 6-[2-(1,3-Dimethyl-4-oxocyclohexyl)ethenyl]-4,5-dihydroxy-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9489 | 94.89% |
| Caco-2 | - | 0.6552 | 65.52% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4823 | 48.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8650 | 86.50% |
| OATP1B3 inhibitior | + | 0.9283 | 92.83% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | + | 0.9585 | 95.85% |
| P-glycoprotein inhibitior | + | 0.6789 | 67.89% |
| P-glycoprotein substrate | - | 0.5851 | 58.51% |
| CYP3A4 substrate | + | 0.6812 | 68.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8581 | 85.81% |
| CYP3A4 inhibition | - | 0.6068 | 60.68% |
| CYP2C9 inhibition | - | 0.7655 | 76.55% |
| CYP2C19 inhibition | - | 0.6867 | 68.67% |
| CYP2D6 inhibition | - | 0.9135 | 91.35% |
| CYP1A2 inhibition | - | 0.7242 | 72.42% |
| CYP2C8 inhibition | + | 0.7242 | 72.42% |
| CYP inhibitory promiscuity | - | 0.7917 | 79.17% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6261 | 62.61% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9501 | 95.01% |
| Skin irritation | - | 0.7946 | 79.46% |
| Skin corrosion | - | 0.9378 | 93.78% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7408 | 74.08% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5134 | 51.34% |
| skin sensitisation | - | 0.8851 | 88.51% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8619 | 86.19% |
| Acute Oral Toxicity (c) | III | 0.6025 | 60.25% |
| Estrogen receptor binding | + | 0.7565 | 75.65% |
| Androgen receptor binding | + | 0.7542 | 75.42% |
| Thyroid receptor binding | + | 0.6221 | 62.21% |
| Glucocorticoid receptor binding | + | 0.7683 | 76.83% |
| Aromatase binding | + | 0.6895 | 68.95% |
| PPAR gamma | + | 0.7915 | 79.15% |
| Honey bee toxicity | - | 0.8206 | 82.06% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9577 | 95.77% |
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 | 99.36% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.78% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.96% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.94% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.17% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.48% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.37% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.16% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.76% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.90% | 94.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.21% | 95.89% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.40% | 91.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.35% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.19% | 96.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.13% | 95.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.74% | 97.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.47% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.07% | 90.17% |
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 | 76531441 |
| LOTUS | LTS0119994 |
| wikiData | Q104196291 |