Quinolactacin E
| Internal ID | 1a8cc22c-efdb-4e1e-9613-ac1513b7e6ab |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines |
| IUPAC Name | 4-methyl-3-(2-methylpropyl)-2,3-dihydropyrrolo[3,4-b]quinoline-1,9-dione |
| SMILES (Canonical) | CC(C)CC1C2=C(C(=O)C3=CC=CC=C3N2C)C(=O)N1 |
| SMILES (Isomeric) | CC(C)CC1C2=C(C(=O)C3=CC=CC=C3N2C)C(=O)N1 |
| InChI | InChI=1S/C16H18N2O2/c1-9(2)8-11-14-13(16(20)17-11)15(19)10-6-4-5-7-12(10)18(14)3/h4-7,9,11H,8H2,1-3H3,(H,17,20) |
| InChI Key | GFNIDIDLPBJAJK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H18N2O2 |
| Molecular Weight | 270.33 g/mol |
| Exact Mass | 270.136827821 g/mol |
| Topological Polar Surface Area (TPSA) | 49.40 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.37 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.9049 | 90.49% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7488 | 74.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9165 | 91.65% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.5233 | 52.33% |
| OCT2 inhibitior | - | 0.6899 | 68.99% |
| BSEP inhibitior | - | 0.5716 | 57.16% |
| P-glycoprotein inhibitior | - | 0.8488 | 84.88% |
| P-glycoprotein substrate | + | 0.6265 | 62.65% |
| CYP3A4 substrate | + | 0.5590 | 55.90% |
| CYP2C9 substrate | - | 0.5572 | 55.72% |
| CYP2D6 substrate | - | 0.8936 | 89.36% |
| CYP3A4 inhibition | - | 0.8482 | 84.82% |
| CYP2C9 inhibition | - | 0.7902 | 79.02% |
| CYP2C19 inhibition | - | 0.8075 | 80.75% |
| CYP2D6 inhibition | - | 0.7912 | 79.12% |
| CYP1A2 inhibition | + | 0.7077 | 70.77% |
| CYP2C8 inhibition | - | 0.9268 | 92.68% |
| CYP inhibitory promiscuity | - | 0.5964 | 59.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5712 | 57.12% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9817 | 98.17% |
| Skin irritation | - | 0.8515 | 85.15% |
| Skin corrosion | - | 0.9370 | 93.70% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3899 | 38.99% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6514 | 65.14% |
| skin sensitisation | - | 0.9101 | 91.01% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8386 | 83.86% |
| Acute Oral Toxicity (c) | III | 0.5128 | 51.28% |
| Estrogen receptor binding | + | 0.6328 | 63.28% |
| Androgen receptor binding | + | 0.7564 | 75.64% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5374 | 53.74% |
| Aromatase binding | + | 0.5653 | 56.53% |
| PPAR gamma | + | 0.5907 | 59.07% |
| Honey bee toxicity | - | 0.9211 | 92.11% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.5126 | 51.26% |
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 | 98.58% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.29% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.02% | 97.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 94.59% | 98.59% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.49% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.54% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.34% | 90.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.19% | 93.99% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.98% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.36% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.91% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.54% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.48% | 96.47% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 84.25% | 100.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.49% | 83.10% |
| CHEMBL228 | P31645 | Serotonin transporter | 80.71% | 95.51% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.67% | 96.67% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.32% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 9835159 |
| LOTUS | LTS0271475 |
| wikiData | Q105106666 |