Carbazoquinocin A
| Internal ID | a2d8866a-82e4-4398-92fe-10cb73af3d4d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | 2-methyl-1-[(3S)-3-methylpentyl]-9H-carbazole-3,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H21NO2/c1-4-11(2)9-10-13-12(3)18(21)19(22)16-14-7-5-6-8-15(14)20-17(13)16/h5-8,11,20H,4,9-10H2,1-3H3/t11-/m0/s1 |
| InChI Key | HRRLXMQMBJABIM-NSHDSACASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H21NO2 |
| Molecular Weight | 295.40 g/mol |
| Exact Mass | 295.157228913 g/mol |
| Topological Polar Surface Area (TPSA) | 49.90 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.53 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| DTXSID901189791 |
| 2-Methyl-1-[(3S)-3-methylpentyl]-3H-carbazole-3,4(9H)-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8219 | 82.19% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6395 | 63.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8756 | 87.56% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7316 | 73.16% |
| P-glycoprotein inhibitior | - | 0.6607 | 66.07% |
| P-glycoprotein substrate | - | 0.7387 | 73.87% |
| CYP3A4 substrate | + | 0.5501 | 55.01% |
| CYP2C9 substrate | - | 0.5809 | 58.09% |
| CYP2D6 substrate | - | 0.8327 | 83.27% |
| CYP3A4 inhibition | + | 0.7646 | 76.46% |
| CYP2C9 inhibition | + | 0.6848 | 68.48% |
| CYP2C19 inhibition | + | 0.8177 | 81.77% |
| CYP2D6 inhibition | - | 0.6542 | 65.42% |
| CYP1A2 inhibition | + | 0.9508 | 95.08% |
| CYP2C8 inhibition | - | 0.7431 | 74.31% |
| CYP inhibitory promiscuity | + | 0.9538 | 95.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5183 | 51.83% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9432 | 94.32% |
| Skin irritation | - | 0.7735 | 77.35% |
| Skin corrosion | - | 0.9278 | 92.78% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8420 | 84.20% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5499 | 54.99% |
| skin sensitisation | - | 0.7792 | 77.92% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.5853 | 58.53% |
| Acute Oral Toxicity (c) | III | 0.5972 | 59.72% |
| Estrogen receptor binding | + | 0.5644 | 56.44% |
| Androgen receptor binding | + | 0.7918 | 79.18% |
| Thyroid receptor binding | + | 0.6139 | 61.39% |
| Glucocorticoid receptor binding | + | 0.7328 | 73.28% |
| Aromatase binding | + | 0.6884 | 68.84% |
| PPAR gamma | + | 0.6391 | 63.91% |
| Honey bee toxicity | - | 0.9179 | 91.79% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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 | 98.60% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.02% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 95.11% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.04% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.06% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.27% | 94.73% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.96% | 93.31% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.68% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.49% | 94.75% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.35% | 85.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.77% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.60% | 99.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.51% | 88.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.67% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.20% | 87.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.09% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.09% | 96.47% |
| CHEMBL240 | Q12809 | HERG | 82.04% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.74% | 91.11% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.06% | 96.67% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.86% | 94.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10613797 |
| LOTUS | LTS0000353 |
| wikiData | Q105032795 |