Quinolactacin B
| Internal ID | 106c51b6-8274-470f-be4f-a7940d277e39 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines |
| IUPAC Name | 4-methyl-3-propan-2-yl-2,3-dihydropyrrolo[3,4-b]quinoline-1,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16N2O2/c1-8(2)12-13-11(15(19)16-12)14(18)9-6-4-5-7-10(9)17(13)3/h4-8,12H,1-3H3,(H,16,19) |
| InChI Key | YCGFIOZHNUQYSK-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C15H16N2O2 |
| Molecular Weight | 256.30 g/mol |
| Exact Mass | 256.121177757 g/mol |
| Topological Polar Surface Area (TPSA) | 49.40 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.98 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| Compound NP-013692 |
| AKOS040738942 |
| 4-Methyl-3-propan-2-yl-2,3-dihydropyrrolo[3,4-b]quinoline-1,9-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9887 | 98.87% |
| Caco-2 | + | 0.9109 | 91.09% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8713 | 87.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9412 | 94.12% |
| OATP1B3 inhibitior | + | 0.9446 | 94.46% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8792 | 87.92% |
| P-glycoprotein inhibitior | - | 0.8716 | 87.16% |
| P-glycoprotein substrate | - | 0.5324 | 53.24% |
| CYP3A4 substrate | + | 0.5526 | 55.26% |
| CYP2C9 substrate | - | 0.5641 | 56.41% |
| CYP2D6 substrate | - | 0.9113 | 91.13% |
| CYP3A4 inhibition | - | 0.7982 | 79.82% |
| CYP2C9 inhibition | - | 0.8844 | 88.44% |
| CYP2C19 inhibition | - | 0.8796 | 87.96% |
| CYP2D6 inhibition | - | 0.8820 | 88.20% |
| CYP1A2 inhibition | + | 0.7869 | 78.69% |
| CYP2C8 inhibition | - | 0.9392 | 93.92% |
| CYP inhibitory promiscuity | - | 0.7625 | 76.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5173 | 51.73% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9541 | 95.41% |
| Skin irritation | - | 0.8806 | 88.06% |
| Skin corrosion | - | 0.9568 | 95.68% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4145 | 41.45% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6536 | 65.36% |
| skin sensitisation | - | 0.9378 | 93.78% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8169 | 81.69% |
| Acute Oral Toxicity (c) | III | 0.5638 | 56.38% |
| Estrogen receptor binding | + | 0.5530 | 55.30% |
| Androgen receptor binding | + | 0.6904 | 69.04% |
| Thyroid receptor binding | - | 0.5855 | 58.55% |
| Glucocorticoid receptor binding | - | 0.5689 | 56.89% |
| Aromatase binding | + | 0.5476 | 54.76% |
| PPAR gamma | - | 0.7562 | 75.62% |
| Honey bee toxicity | - | 0.9225 | 92.25% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.5815 | 58.15% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.73% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.57% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.59% | 90.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.19% | 98.59% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.51% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.82% | 85.14% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 91.23% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.67% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.64% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.56% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.59% | 82.69% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.68% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.23% | 99.23% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.98% | 83.10% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.98% | 80.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.03% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.40% | 96.47% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.31% | 94.23% |
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 | 10220728 |
| LOTUS | LTS0259402 |
| wikiData | Q77489379 |