Carbazoquinocin B
| Internal ID | 2d621e0d-103b-4617-a891-2c2ba7355d0c |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | 2-methyl-1-(5-methylhexyl)-9H-carbazole-3,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H23NO2/c1-12(2)8-4-5-9-14-13(3)19(22)20(23)17-15-10-6-7-11-16(15)21-18(14)17/h6-7,10-12,21H,4-5,8-9H2,1-3H3 |
| InChI Key | XSQPQDQQJLUPET-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C20H23NO2 |
| Molecular Weight | 309.40 g/mol |
| Exact Mass | 309.172878976 g/mol |
| Topological Polar Surface Area (TPSA) | 49.90 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.92 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7782 | 77.82% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6812 | 68.12% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.9097 | 90.97% |
| OATP1B3 inhibitior | + | 0.9273 | 92.73% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7256 | 72.56% |
| P-glycoprotein inhibitior | - | 0.6685 | 66.85% |
| P-glycoprotein substrate | - | 0.6520 | 65.20% |
| CYP3A4 substrate | + | 0.6095 | 60.95% |
| CYP2C9 substrate | - | 0.5809 | 58.09% |
| CYP2D6 substrate | - | 0.8327 | 83.27% |
| CYP3A4 inhibition | + | 0.7118 | 71.18% |
| CYP2C9 inhibition | + | 0.6803 | 68.03% |
| CYP2C19 inhibition | + | 0.8077 | 80.77% |
| CYP2D6 inhibition | - | 0.6514 | 65.14% |
| CYP1A2 inhibition | + | 0.9395 | 93.95% |
| CYP2C8 inhibition | - | 0.7932 | 79.32% |
| CYP inhibitory promiscuity | + | 0.9407 | 94.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5446 | 54.46% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9192 | 91.92% |
| Skin irritation | - | 0.7735 | 77.35% |
| Skin corrosion | - | 0.9261 | 92.61% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8723 | 87.23% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.7600 | 76.00% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6101 | 61.01% |
| Acute Oral Toxicity (c) | III | 0.6330 | 63.30% |
| Estrogen receptor binding | + | 0.6087 | 60.87% |
| Androgen receptor binding | + | 0.7747 | 77.47% |
| Thyroid receptor binding | + | 0.5898 | 58.98% |
| Glucocorticoid receptor binding | + | 0.7884 | 78.84% |
| Aromatase binding | + | 0.6837 | 68.37% |
| PPAR gamma | + | 0.6763 | 67.63% |
| Honey bee toxicity | - | 0.9339 | 93.39% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9919 | 99.19% |
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 | 98.74% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.54% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.95% | 94.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 92.70% | 93.31% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.61% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.45% | 94.73% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.73% | 85.94% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 91.10% | 88.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.86% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.79% | 98.59% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.54% | 90.08% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.14% | 87.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.07% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.77% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.58% | 99.23% |
| CHEMBL240 | Q12809 | HERG | 84.51% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.91% | 96.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.24% | 92.97% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.18% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.12% | 93.56% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.26% | 92.98% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.38% | 94.80% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.00% | 98.75% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.70% | 97.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.44% | 91.71% |
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 | 9926662 |
| LOTUS | LTS0163412 |
| wikiData | Q77380642 |