Quinolactacin D1/D2
| Internal ID | dab589e8-1f0f-45f4-9786-4a5b9ababab8 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines |
| IUPAC Name | 3-hydroxy-4-methyl-3-(2-methylpropyl)-2H-pyrrolo[3,4-b]quinoline-1,9-dione |
| SMILES (Canonical) | CC(C)CC1(C2=C(C(=O)C3=CC=CC=C3N2C)C(=O)N1)O |
| SMILES (Isomeric) | CC(C)CC1(C2=C(C(=O)C3=CC=CC=C3N2C)C(=O)N1)O |
| InChI | InChI=1S/C16H18N2O3/c1-9(2)8-16(21)14-12(15(20)17-16)13(19)10-6-4-5-7-11(10)18(14)3/h4-7,9,21H,8H2,1-3H3,(H,17,20) |
| InChI Key | FBBHNZPDFHKYJW-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H18N2O3 |
| Molecular Weight | 286.33 g/mol |
| Exact Mass | 286.13174244 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.47 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9476 | 94.76% |
| Caco-2 | + | 0.8738 | 87.38% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7316 | 73.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9320 | 93.20% |
| OATP1B3 inhibitior | + | 0.9351 | 93.51% |
| MATE1 inhibitior | - | 0.6033 | 60.33% |
| OCT2 inhibitior | - | 0.8216 | 82.16% |
| BSEP inhibitior | - | 0.4844 | 48.44% |
| P-glycoprotein inhibitior | - | 0.8861 | 88.61% |
| P-glycoprotein substrate | - | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5817 | 58.17% |
| CYP2C9 substrate | - | 0.5853 | 58.53% |
| CYP2D6 substrate | - | 0.8791 | 87.91% |
| CYP3A4 inhibition | - | 0.9082 | 90.82% |
| CYP2C9 inhibition | - | 0.7403 | 74.03% |
| CYP2C19 inhibition | - | 0.7545 | 75.45% |
| CYP2D6 inhibition | - | 0.8548 | 85.48% |
| CYP1A2 inhibition | - | 0.6056 | 60.56% |
| CYP2C8 inhibition | - | 0.9403 | 94.03% |
| CYP inhibitory promiscuity | - | 0.7932 | 79.32% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5908 | 59.08% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9564 | 95.64% |
| Skin irritation | - | 0.8370 | 83.70% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5835 | 58.35% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.7877 | 78.77% |
| skin sensitisation | - | 0.8913 | 89.13% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6348 | 63.48% |
| Acute Oral Toxicity (c) | III | 0.6030 | 60.30% |
| Estrogen receptor binding | + | 0.5657 | 56.57% |
| Androgen receptor binding | + | 0.6360 | 63.60% |
| Thyroid receptor binding | - | 0.5271 | 52.71% |
| Glucocorticoid receptor binding | + | 0.5515 | 55.15% |
| Aromatase binding | + | 0.6440 | 64.40% |
| PPAR gamma | + | 0.6904 | 69.04% |
| Honey bee toxicity | - | 0.9359 | 93.59% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.5379 | 53.79% |
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 | 98.47% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.80% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.25% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.19% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.28% | 93.99% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.07% | 97.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.55% | 98.59% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.48% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.94% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.20% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.95% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.56% | 94.75% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.74% | 83.10% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.27% | 99.23% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.15% | 96.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.35% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9921944 |
| LOTUS | LTS0201966 |
| wikiData | Q77625211 |