5,10-Dihydroxy-3,7-dimethyl-4,6-dipropyl-1,9-dihydropyrido[3,2-g]quinoline-2,8-dione
| Internal ID | 46b080f0-ec14-457e-b7e4-3af953a2ba3b |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones |
| IUPAC Name | 5,10-dihydroxy-3,7-dimethyl-4,6-dipropyl-1,9-dihydropyrido[3,2-g]quinoline-2,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24N2O4/c1-5-7-11-9(3)19(25)21-15-13(11)17(23)14-12(8-6-2)10(4)20(26)22-16(14)18(15)24/h23-24H,5-8H2,1-4H3,(H,21,25)(H,22,26) |
| InChI Key | CAGVRPHICJWLCO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H24N2O4 |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.17360725 g/mol |
| Topological Polar Surface Area (TPSA) | 98.70 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| 5,10-Dihydroxy-3,7-dimethyl-4,6-dipropylpyrido[3,2-g]quinoline-2,8(1H,9H)-dione |
![2D Structure of 5,10-Dihydroxy-3,7-dimethyl-4,6-dipropyl-1,9-dihydropyrido[3,2-g]quinoline-2,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/510-dihydroxy-37-dimethyl-46-dipropyl-19-dihydropyrido32-gquinoline-28-dione.jpg "2D Structure of 5,10-Dihydroxy-3,7-dimethyl-4,6-dipropyl-1,9-dihydropyrido[3,2-g]quinoline-2,8-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7259 | 72.59% |
| Caco-2 | + | 0.5303 | 53.03% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7062 | 70.62% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.7469 | 74.69% |
| OATP1B3 inhibitior | + | 0.9299 | 92.99% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8322 | 83.22% |
| BSEP inhibitior | - | 0.8014 | 80.14% |
| P-glycoprotein inhibitior | - | 0.7389 | 73.89% |
| P-glycoprotein substrate | - | 0.8468 | 84.68% |
| CYP3A4 substrate | - | 0.5916 | 59.16% |
| CYP2C9 substrate | - | 0.7752 | 77.52% |
| CYP2D6 substrate | - | 0.8606 | 86.06% |
| CYP3A4 inhibition | - | 0.7700 | 77.00% |
| CYP2C9 inhibition | - | 0.6272 | 62.72% |
| CYP2C19 inhibition | - | 0.6559 | 65.59% |
| CYP2D6 inhibition | - | 0.9209 | 92.09% |
| CYP1A2 inhibition | + | 0.6217 | 62.17% |
| CYP2C8 inhibition | - | 0.9025 | 90.25% |
| CYP inhibitory promiscuity | - | 0.6507 | 65.07% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6942 | 69.42% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | + | 0.6746 | 67.46% |
| Skin irritation | - | 0.8264 | 82.64% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4451 | 44.51% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8796 | 87.96% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8220 | 82.20% |
| Acute Oral Toxicity (c) | III | 0.6036 | 60.36% |
| Estrogen receptor binding | + | 0.6096 | 60.96% |
| Androgen receptor binding | + | 0.5613 | 56.13% |
| Thyroid receptor binding | - | 0.6185 | 61.85% |
| Glucocorticoid receptor binding | + | 0.7257 | 72.57% |
| Aromatase binding | - | 0.5418 | 54.18% |
| PPAR gamma | + | 0.6468 | 64.68% |
| Honey bee toxicity | - | 0.9605 | 96.05% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6532 | 65.32% |
| Fish aquatic toxicity | + | 0.8919 | 89.19% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.18% | 98.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 94.29% | 98.59% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.51% | 89.34% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.03% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.84% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.61% | 93.67% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.53% | 91.71% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.76% | 92.68% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.69% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.23% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.56% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.37% | 94.73% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.21% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10338340 |
| LOTUS | LTS0056121 |
| wikiData | Q104951263 |