Penigequinolone A
| Internal ID | 52d1b49f-8325-43d1-9c86-0c0442f132bf |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Phenylquinolines |
| IUPAC Name | (3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2S)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H33NO6/c1-25(2)14-15-26(3,34-16-25)13-12-17-6-11-20-21(22(17)29)27(31,23(33-5)24(30)28-20)18-7-9-19(32-4)10-8-18/h6-13,23,29,31H,14-16H2,1-5H3,(H,28,30)/b13-12+/t23-,26+,27+/m0/s1 |
| InChI Key | CVWJKBJRSZXDIW-WIAMJCSFSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C27H33NO6 |
| Molecular Weight | 467.60 g/mol |
| Exact Mass | 467.23078777 g/mol |
| Topological Polar Surface Area (TPSA) | 97.30 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 4.21 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| 180045-91-4 |
| DTXSID401017599 |
| (3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2S)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one |
| (3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-((E)-2-((2S)-2,5,5-trimethyloxan-2-yl)ethenyl)-1,3-dihydroquinolin-2-one |
| RefChem:171101 |
| DTXCID401475783 |
| orb1692121 |
| SCHEMBL29391480 |
| CHEBI:193559 |
| MFCD11111615 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9609 | 96.09% |
| Caco-2 | - | 0.6585 | 65.85% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6882 | 68.82% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8790 | 87.90% |
| OATP1B3 inhibitior | + | 0.9286 | 92.86% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9700 | 97.00% |
| P-glycoprotein inhibitior | + | 0.8347 | 83.47% |
| P-glycoprotein substrate | - | 0.5413 | 54.13% |
| CYP3A4 substrate | + | 0.7079 | 70.79% |
| CYP2C9 substrate | - | 0.5981 | 59.81% |
| CYP2D6 substrate | - | 0.8122 | 81.22% |
| CYP3A4 inhibition | - | 0.6251 | 62.51% |
| CYP2C9 inhibition | - | 0.7578 | 75.78% |
| CYP2C19 inhibition | - | 0.7113 | 71.13% |
| CYP2D6 inhibition | - | 0.9164 | 91.64% |
| CYP1A2 inhibition | - | 0.7523 | 75.23% |
| CYP2C8 inhibition | + | 0.6078 | 60.78% |
| CYP inhibitory promiscuity | - | 0.7627 | 76.27% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6523 | 65.23% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9152 | 91.52% |
| Skin irritation | - | 0.8038 | 80.38% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8240 | 82.40% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5482 | 54.82% |
| skin sensitisation | - | 0.8510 | 85.10% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6232 | 62.32% |
| Acute Oral Toxicity (c) | III | 0.6679 | 66.79% |
| Estrogen receptor binding | + | 0.8719 | 87.19% |
| Androgen receptor binding | + | 0.7490 | 74.90% |
| Thyroid receptor binding | + | 0.7606 | 76.06% |
| Glucocorticoid receptor binding | + | 0.7762 | 77.62% |
| Aromatase binding | + | 0.8106 | 81.06% |
| PPAR gamma | + | 0.7647 | 76.47% |
| Honey bee toxicity | - | 0.7914 | 79.14% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9469 | 94.69% |
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 | 99.74% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.15% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.18% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.37% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.08% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.77% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.42% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.10% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.53% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.92% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.06% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.39% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.07% | 92.94% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.27% | 92.88% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.15% | 85.30% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.87% | 100.00% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 81.29% | 88.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.93% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.82% | 92.62% |
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 | 10647950 |
| LOTUS | LTS0056728 |
| wikiData | Q77279098 |