1,2,3,11b-Tetrahydroquinolactacide
| Internal ID | b9b95617-0ebe-489e-b445-30cddcbe17e0 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones |
| IUPAC Name | 9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7-tetraene-2,16-dione |
| SMILES (Canonical) | C1CC2C3=C(C(=O)C4=CC=CC=C4N3)C(=O)N2C1 |
| SMILES (Isomeric) | C1CC2C3=C(C(=O)C4=CC=CC=C4N3)C(=O)N2C1 |
| InChI | InChI=1S/C14H12N2O2/c17-13-8-4-1-2-5-9(8)15-12-10-6-3-7-16(10)14(18)11(12)13/h1-2,4-5,10H,3,6-7H2,(H,15,17) |
| InChI Key | SQGVQVNTJFVDQL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H12N2O2 |
| Molecular Weight | 240.26 g/mol |
| Exact Mass | 240.089877630 g/mol |
| Topological Polar Surface Area (TPSA) | 49.40 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.82 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| CHEMBL2385866 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.7951 | 79.51% |
| Blood Brain Barrier | + | 0.9129 | 91.29% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8883 | 88.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9237 | 92.37% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | + | 0.5906 | 59.06% |
| BSEP inhibitior | - | 0.7604 | 76.04% |
| P-glycoprotein inhibitior | - | 0.9595 | 95.95% |
| P-glycoprotein substrate | - | 0.7181 | 71.81% |
| CYP3A4 substrate | + | 0.5449 | 54.49% |
| CYP2C9 substrate | + | 0.6200 | 62.00% |
| CYP2D6 substrate | - | 0.8260 | 82.60% |
| CYP3A4 inhibition | - | 0.7752 | 77.52% |
| CYP2C9 inhibition | - | 0.8782 | 87.82% |
| CYP2C19 inhibition | - | 0.8516 | 85.16% |
| CYP2D6 inhibition | - | 0.7244 | 72.44% |
| CYP1A2 inhibition | + | 0.8008 | 80.08% |
| CYP2C8 inhibition | - | 0.8801 | 88.01% |
| CYP inhibitory promiscuity | + | 0.5269 | 52.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6435 | 64.35% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9583 | 95.83% |
| Skin irritation | - | 0.8474 | 84.74% |
| Skin corrosion | - | 0.9596 | 95.96% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5421 | 54.21% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6337 | 63.37% |
| skin sensitisation | - | 0.9263 | 92.63% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5729 | 57.29% |
| Acute Oral Toxicity (c) | II | 0.5255 | 52.55% |
| Estrogen receptor binding | + | 0.6788 | 67.88% |
| Androgen receptor binding | + | 0.7475 | 74.75% |
| Thyroid receptor binding | - | 0.5869 | 58.69% |
| Glucocorticoid receptor binding | + | 0.6816 | 68.16% |
| Aromatase binding | + | 0.6349 | 63.49% |
| PPAR gamma | + | 0.6718 | 67.18% |
| Honey bee toxicity | - | 0.9201 | 92.01% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.5397 | 53.97% |
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 | 96.21% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.16% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.12% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.86% | 93.99% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 92.95% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.08% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.63% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.76% | 99.23% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 90.50% | 90.71% |
| CHEMBL228 | P31645 | Serotonin transporter | 89.67% | 95.51% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.65% | 90.08% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.43% | 88.56% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 89.16% | 95.62% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 88.32% | 92.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.55% | 96.09% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.75% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.40% | 89.00% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 86.04% | 91.76% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.91% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.73% | 95.89% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.05% | 96.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.43% | 97.64% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.58% | 98.75% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.95% | 92.98% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73353435 |
| LOTUS | LTS0112534 |
| wikiData | Q104197515 |