Carquinostatin B
| Internal ID | d2db188e-2431-4b43-95de-9475820009e3 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | 1-[(1S,2R)-1,2-dihydroxypropyl]-2-methyl-6-(3-methylbut-2-enyl)-9H-carbazole-3,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H23NO4/c1-10(2)5-6-13-7-8-15-14(9-13)17-18(22-15)16(20(25)12(4)23)11(3)19(24)21(17)26/h5,7-9,12,20,22-23,25H,6H2,1-4H3/t12-,20-/m1/s1 |
| InChI Key | YUNXXJUUIKKYDM-MPBGBICISA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C21H23NO4 |
| Molecular Weight | 353.40 g/mol |
| Exact Mass | 353.16270821 g/mol |
| Topological Polar Surface Area (TPSA) | 90.40 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.96 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 1-[(1S,2R)-1,2-dihydroxypropyl]-2-methyl-6-(3-methylbut-2-enyl)-9H-carbazole-3,4-dione |
| 1-((1S,2R)-1,2-dihydroxypropyl)-2-methyl-6-(3-methylbut-2-enyl)-9H-carbazole-3,4-dione |
| RefChem:123820 |
| CHEBI:215218 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9890 | 98.90% |
| Caco-2 | + | 0.5911 | 59.11% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5918 | 59.18% |
| OATP2B1 inhibitior | - | 0.7163 | 71.63% |
| OATP1B1 inhibitior | + | 0.8548 | 85.48% |
| OATP1B3 inhibitior | + | 0.9324 | 93.24% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8269 | 82.69% |
| P-glycoprotein inhibitior | - | 0.6889 | 68.89% |
| P-glycoprotein substrate | - | 0.6100 | 61.00% |
| CYP3A4 substrate | + | 0.5487 | 54.87% |
| CYP2C9 substrate | + | 0.5872 | 58.72% |
| CYP2D6 substrate | - | 0.8221 | 82.21% |
| CYP3A4 inhibition | - | 0.6644 | 66.44% |
| CYP2C9 inhibition | + | 0.6204 | 62.04% |
| CYP2C19 inhibition | + | 0.5828 | 58.28% |
| CYP2D6 inhibition | + | 0.5203 | 52.03% |
| CYP1A2 inhibition | + | 0.8830 | 88.30% |
| CYP2C8 inhibition | - | 0.7693 | 76.93% |
| CYP inhibitory promiscuity | + | 0.7938 | 79.38% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5174 | 51.74% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9265 | 92.65% |
| Skin irritation | - | 0.7980 | 79.80% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4536 | 45.36% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7982 | 79.82% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8846 | 88.46% |
| Acute Oral Toxicity (c) | III | 0.6201 | 62.01% |
| Estrogen receptor binding | + | 0.6465 | 64.65% |
| Androgen receptor binding | + | 0.6454 | 64.54% |
| Thyroid receptor binding | - | 0.5076 | 50.76% |
| Glucocorticoid receptor binding | + | 0.6959 | 69.59% |
| Aromatase binding | + | 0.6687 | 66.87% |
| PPAR gamma | + | 0.7531 | 75.31% |
| Honey bee toxicity | - | 0.8618 | 86.18% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9804 | 98.04% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.35% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.96% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.02% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.03% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.70% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.59% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.66% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.38% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.27% | 98.59% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 88.49% | 83.10% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.47% | 91.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.40% | 98.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.64% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.21% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.69% | 96.90% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.58% | 92.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.30% | 97.21% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.60% | 90.24% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.48% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.28% | 95.89% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 80.02% | 97.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9998186 |
| LOTUS | LTS0142237 |
| wikiData | Q105364232 |