CID 11723717
| Internal ID | b035d5cf-375a-4f01-98a5-77e934488959 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | 2-methyl-1-(5-methylheptyl)-9H-carbazole-3,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H25NO2/c1-4-13(2)9-5-6-10-15-14(3)20(23)21(24)18-16-11-7-8-12-17(16)22-19(15)18/h7-8,11-13,22H,4-6,9-10H2,1-3H3 |
| InChI Key | KDTAIOIWWSESBU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H25NO2 |
| Molecular Weight | 323.40 g/mol |
| Exact Mass | 323.188529040 g/mol |
| Topological Polar Surface Area (TPSA) | 49.90 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.31 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6964 | 69.64% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6807 | 68.07% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.8737 | 87.37% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8925 | 89.25% |
| P-glycoprotein inhibitior | - | 0.5387 | 53.87% |
| P-glycoprotein substrate | - | 0.6215 | 62.15% |
| CYP3A4 substrate | + | 0.6003 | 60.03% |
| CYP2C9 substrate | - | 0.5809 | 58.09% |
| CYP2D6 substrate | - | 0.8327 | 83.27% |
| CYP3A4 inhibition | + | 0.7723 | 77.23% |
| CYP2C9 inhibition | + | 0.6772 | 67.72% |
| CYP2C19 inhibition | + | 0.8246 | 82.46% |
| CYP2D6 inhibition | - | 0.6902 | 69.02% |
| CYP1A2 inhibition | + | 0.9406 | 94.06% |
| CYP2C8 inhibition | - | 0.6898 | 68.98% |
| CYP inhibitory promiscuity | + | 0.9450 | 94.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5553 | 55.53% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9326 | 93.26% |
| Skin irritation | - | 0.7754 | 77.54% |
| Skin corrosion | - | 0.9313 | 93.13% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9137 | 91.37% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7870 | 78.70% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5912 | 59.12% |
| Acute Oral Toxicity (c) | III | 0.5632 | 56.32% |
| Estrogen receptor binding | + | 0.6474 | 64.74% |
| Androgen receptor binding | + | 0.7879 | 78.79% |
| Thyroid receptor binding | + | 0.5897 | 58.97% |
| Glucocorticoid receptor binding | + | 0.7109 | 71.09% |
| Aromatase binding | + | 0.6150 | 61.50% |
| PPAR gamma | + | 0.6944 | 69.44% |
| Honey bee toxicity | - | 0.9364 | 93.64% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 | 98.93% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.34% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 95.32% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.66% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.29% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.42% | 94.75% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.65% | 85.94% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.58% | 87.45% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.52% | 88.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.38% | 93.99% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.34% | 93.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.18% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.12% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.84% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.52% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.42% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.92% | 93.56% |
| CHEMBL240 | Q12809 | HERG | 83.76% | 89.76% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.66% | 97.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.96% | 91.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.54% | 96.47% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.98% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.85% | 97.21% |
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 | 11723717 |
| LOTUS | LTS0216381 |
| wikiData | Q77422242 |