Carbazoquinocin C
| Internal ID | b4b923eb-5473-4d17-83e9-ec38017ebf63 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | 1-heptyl-2-methyl-9H-carbazole-3,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H23NO2/c1-3-4-5-6-7-10-14-13(2)19(22)20(23)17-15-11-8-9-12-16(15)21-18(14)17/h8-9,11-12,21H,3-7,10H2,1-2H3 |
| InChI Key | XFGOIZUEQXLEAH-UHFFFAOYSA-N |
| Popularity | 8 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 | 5.10 |
| Atomic LogP (AlogP) | 5.07 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| 1-heptyl-2-methyl-9H-carbazole-3,4-dione |
| CHEMBL4740609 |
| SCHEMBL13424600 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6579 | 65.79% |
| Blood Brain Barrier | + | 0.6330 | 63.30% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7268 | 72.68% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8693 | 86.93% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7327 | 73.27% |
| P-glycoprotein inhibitior | - | 0.6472 | 64.72% |
| P-glycoprotein substrate | - | 0.7237 | 72.37% |
| CYP3A4 substrate | + | 0.5719 | 57.19% |
| CYP2C9 substrate | + | 0.7817 | 78.17% |
| CYP2D6 substrate | - | 0.8288 | 82.88% |
| CYP3A4 inhibition | + | 0.7336 | 73.36% |
| CYP2C9 inhibition | + | 0.6407 | 64.07% |
| CYP2C19 inhibition | + | 0.8043 | 80.43% |
| CYP2D6 inhibition | - | 0.6625 | 66.25% |
| CYP1A2 inhibition | + | 0.9454 | 94.54% |
| CYP2C8 inhibition | + | 0.4725 | 47.25% |
| CYP inhibitory promiscuity | + | 0.9458 | 94.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5565 | 55.65% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.8838 | 88.38% |
| Skin irritation | - | 0.7759 | 77.59% |
| Skin corrosion | - | 0.9332 | 93.32% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8835 | 88.35% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5533 | 55.33% |
| skin sensitisation | - | 0.7803 | 78.03% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5511 | 55.11% |
| Acute Oral Toxicity (c) | III | 0.5626 | 56.26% |
| Estrogen receptor binding | + | 0.6113 | 61.13% |
| Androgen receptor binding | + | 0.8177 | 81.77% |
| Thyroid receptor binding | - | 0.5191 | 51.91% |
| Glucocorticoid receptor binding | + | 0.7091 | 70.91% |
| Aromatase binding | + | 0.6333 | 63.33% |
| PPAR gamma | + | 0.5700 | 57.00% |
| Honey bee toxicity | - | 0.9694 | 96.94% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7272 | 72.72% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 | 98.77% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 98.29% | 89.76% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 97.89% | 85.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.00% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.62% | 92.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.50% | 98.59% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.39% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.74% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.30% | 94.45% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 89.86% | 97.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.82% | 91.11% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 89.75% | 87.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.29% | 99.23% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.75% | 89.63% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.64% | 93.31% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.62% | 90.08% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.26% | 91.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.22% | 89.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.22% | 91.81% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.15% | 88.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.76% | 92.97% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.72% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.44% | 96.09% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.74% | 92.68% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.61% | 96.25% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 82.44% | 85.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.79% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10335508 |
| LOTUS | LTS0217483 |
| wikiData | Q77568395 |