Quinolactacin A1
| Internal ID | 4f6742bd-2341-4fb9-ba24-4a82b996c95e |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines |
| IUPAC Name | (3R)-3-[(2S)-butan-2-yl]-4-methyl-2,3-dihydropyrrolo[3,4-b]quinoline-1,9-dione |
| SMILES (Canonical) | CCC(C)C1C2=C(C(=O)C3=CC=CC=C3N2C)C(=O)N1 |
| SMILES (Isomeric) | CC[C@H](C)[C@@H]1C2=C(C(=O)C3=CC=CC=C3N2C)C(=O)N1 |
| InChI | InChI=1S/C16H18N2O2/c1-4-9(2)13-14-12(16(20)17-13)15(19)10-7-5-6-8-11(10)18(14)3/h5-9,13H,4H2,1-3H3,(H,17,20)/t9-,13+/m0/s1 |
| InChI Key | FLHQAMWKNPOTDV-TVQRCGJNSA-N |
| Popularity | 1 reference 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 |
| (+)-Quinolactacin A1 |
| 815576-68-2 |
| (3R)-2,3-dihydro-4-methyl-3-[(1S)-1-methylpropyl]-1H-pyrrolo[3,4-b]quinoline-1,9(4H)-dione |
| HY-N7480A |
| CS-0136107 |
| (3R)-3-[(2S)-butan-2-yl]-4-methyl-2,3-dihydropyrrolo[3,4-b]quinoline-1,9-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.9002 | 90.02% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7870 | 78.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9027 | 90.27% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.5233 | 52.33% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7601 | 76.01% |
| P-glycoprotein inhibitior | - | 0.8535 | 85.35% |
| P-glycoprotein substrate | + | 0.5684 | 56.84% |
| CYP3A4 substrate | + | 0.5495 | 54.95% |
| CYP2C9 substrate | - | 0.5572 | 55.72% |
| CYP2D6 substrate | - | 0.8936 | 89.36% |
| CYP3A4 inhibition | - | 0.7822 | 78.22% |
| CYP2C9 inhibition | - | 0.8273 | 82.73% |
| CYP2C19 inhibition | - | 0.8539 | 85.39% |
| CYP2D6 inhibition | - | 0.8697 | 86.97% |
| CYP1A2 inhibition | + | 0.6709 | 67.09% |
| CYP2C8 inhibition | - | 0.8980 | 89.80% |
| CYP inhibitory promiscuity | - | 0.7284 | 72.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5474 | 54.74% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9759 | 97.59% |
| Skin irritation | - | 0.8597 | 85.97% |
| Skin corrosion | - | 0.9475 | 94.75% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3850 | 38.50% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6192 | 61.92% |
| skin sensitisation | - | 0.9198 | 91.98% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7844 | 78.44% |
| Acute Oral Toxicity (c) | III | 0.4843 | 48.43% |
| Estrogen receptor binding | + | 0.6018 | 60.18% |
| Androgen receptor binding | + | 0.6857 | 68.57% |
| Thyroid receptor binding | - | 0.5347 | 53.47% |
| Glucocorticoid receptor binding | - | 0.5493 | 54.93% |
| Aromatase binding | + | 0.6099 | 60.99% |
| PPAR gamma | - | 0.5753 | 57.53% |
| Honey bee toxicity | - | 0.9128 | 91.28% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.4289 | 42.89% |
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 | 98.32% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.16% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 96.72% | 98.59% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.78% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.42% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.19% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.84% | 90.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.54% | 93.99% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 90.29% | 89.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.68% | 89.00% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 84.55% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.04% | 96.47% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.15% | 82.69% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.11% | 89.62% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.84% | 92.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.79% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.02% | 99.23% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.47% | 83.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 26202199 |
| LOTUS | LTS0191306 |
| wikiData | Q104997108 |