5-(Methylthio)canthin-6-one
| Internal ID | a69f9145-d2fd-41ea-9745-68c7e01cebff |
| Taxonomy | Alkaloids and derivatives > Indolonaphthyridine alkaloids |
| IUPAC Name | 3-methylsulfanyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one |
| SMILES (Canonical) | CSC1=CC2=NC=CC3=C2N(C1=O)C4=CC=CC=C34 |
| SMILES (Isomeric) | CSC1=CC2=NC=CC3=C2N(C1=O)C4=CC=CC=C34 |
| InChI | InChI=1S/C15H10N2OS/c1-19-13-8-11-14-10(6-7-16-11)9-4-2-3-5-12(9)17(14)15(13)18/h2-8H,1H3 |
| InChI Key | BKKCKIMPRRTNMC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H10N2OS |
| Molecular Weight | 266.32 g/mol |
| Exact Mass | 266.05138412 g/mol |
| Topological Polar Surface Area (TPSA) | 60.20 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 3-methylsulfanyl-1,6-diazatetracyclo(7.6.1.05,16.010,15)hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one |
| 3-methylsulfanyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one |
| RefChem:101813 |
| CHEBI:198783 |
| 3-methylsulanyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.7656 | 76.56% |
| Blood Brain Barrier | + | 0.9317 | 93.17% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7354 | 73.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9587 | 95.87% |
| OATP1B3 inhibitior | + | 0.9522 | 95.22% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7481 | 74.81% |
| BSEP inhibitior | + | 0.6322 | 63.22% |
| P-glycoprotein inhibitior | - | 0.8163 | 81.63% |
| P-glycoprotein substrate | - | 0.7116 | 71.16% |
| CYP3A4 substrate | + | 0.5510 | 55.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8440 | 84.40% |
| CYP3A4 inhibition | + | 0.8183 | 81.83% |
| CYP2C9 inhibition | - | 0.5882 | 58.82% |
| CYP2C19 inhibition | - | 0.5511 | 55.11% |
| CYP2D6 inhibition | - | 0.8358 | 83.58% |
| CYP1A2 inhibition | + | 0.9596 | 95.96% |
| CYP2C8 inhibition | + | 0.4478 | 44.78% |
| CYP inhibitory promiscuity | + | 0.6441 | 64.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5590 | 55.90% |
| Eye corrosion | - | 0.9833 | 98.33% |
| Eye irritation | - | 0.6005 | 60.05% |
| Skin irritation | - | 0.7067 | 70.67% |
| Skin corrosion | - | 0.9030 | 90.30% |
| Ames mutagenesis | + | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6443 | 64.43% |
| Micronuclear | + | 0.7859 | 78.59% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8188 | 81.88% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5556 | 55.56% |
| Acute Oral Toxicity (c) | III | 0.5760 | 57.60% |
| Estrogen receptor binding | + | 0.8799 | 87.99% |
| Androgen receptor binding | + | 0.6622 | 66.22% |
| Thyroid receptor binding | + | 0.6533 | 65.33% |
| Glucocorticoid receptor binding | + | 0.9292 | 92.92% |
| Aromatase binding | + | 0.9145 | 91.45% |
| PPAR gamma | + | 0.5723 | 57.23% |
| Honey bee toxicity | - | 0.8620 | 86.20% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.7500 | 75.00% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.58% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.67% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.24% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.84% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.04% | 86.33% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 90.08% | 96.47% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.04% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.09% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.09% | 91.49% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.97% | 89.63% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.75% | 98.59% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.36% | 98.75% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.33% | 92.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.16% | 99.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.83% | 93.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.53% | 94.73% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.52% | 100.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.70% | 97.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.39% | 93.99% |
| CHEMBL2094121 | P14867 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 81.27% | 95.50% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.14% | 96.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11482503 |
| LOTUS | LTS0206301 |
| wikiData | Q75063152 |