6H-Indolo[3,2,1-de][1,5]naphthyridin-6-one, 4-(methylthio)-
| Internal ID | 996e5ed4-7619-407d-9aad-b729110aaf4b |
| Taxonomy | Alkaloids and derivatives > Indolonaphthyridine alkaloids |
| IUPAC Name | 4-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H10N2OS/c1-19-12-8-13(18)17-11-5-3-2-4-9(11)10-6-7-16-14(12)15(10)17/h2-8H,1H3 |
| InChI Key | HCKATCNEEDQXNJ-UHFFFAOYSA-N |
| Popularity | 3 references 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 | 2.70 |
| Atomic LogP (AlogP) | 3.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| NSC88928 |
| 6H-Indolo[3,2,1-de][1,5]naphthyridin-6-one, 4-(methylthio)- |
| 4-(methylthio)-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one |
| 4-methylsulfanyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one |
| 4-(Methylthio)canthin-6-one |
| Methylthiocanthin-6-one, 4- |
| 4-(Methylthio)-canthin-6-one |
| CHEMBL1981482 |
| Canthin-6-one, 4-(methylthio)- |
| NSC-88928 |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of 6H-Indolo[3,2,1-de][1,5]naphthyridin-6-one, 4-(methylthio)-](https://plantaedb.com/storage/docs/compounds/2023/11/6h-indolo321-de15naphthyridin-6-one-4-methylthio-.jpg "2D Structure of 6H-Indolo[3,2,1-de][1,5]naphthyridin-6-one, 4-(methylthio)-")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.7559 | 75.59% |
| Blood Brain Barrier | + | 0.9317 | 93.17% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7229 | 72.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9550 | 95.50% |
| OATP1B3 inhibitior | + | 0.9504 | 95.04% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7481 | 74.81% |
| BSEP inhibitior | + | 0.6609 | 66.09% |
| P-glycoprotein inhibitior | - | 0.7959 | 79.59% |
| P-glycoprotein substrate | - | 0.6908 | 69.08% |
| CYP3A4 substrate | + | 0.5598 | 55.98% |
| CYP2C9 substrate | - | 0.8098 | 80.98% |
| CYP2D6 substrate | - | 0.8510 | 85.10% |
| CYP3A4 inhibition | + | 0.7631 | 76.31% |
| CYP2C9 inhibition | - | 0.6758 | 67.58% |
| CYP2C19 inhibition | - | 0.6708 | 67.08% |
| CYP2D6 inhibition | - | 0.8498 | 84.98% |
| CYP1A2 inhibition | + | 0.9463 | 94.63% |
| CYP2C8 inhibition | - | 0.7235 | 72.35% |
| CYP inhibitory promiscuity | + | 0.5341 | 53.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9323 | 93.23% |
| Carcinogenicity (trinary) | Non-required | 0.5282 | 52.82% |
| Eye corrosion | - | 0.9740 | 97.40% |
| Eye irritation | - | 0.7710 | 77.10% |
| Skin irritation | - | 0.6843 | 68.43% |
| Skin corrosion | - | 0.9143 | 91.43% |
| Ames mutagenesis | + | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5542 | 55.42% |
| Micronuclear | + | 0.7859 | 78.59% |
| Hepatotoxicity | + | 0.6211 | 62.11% |
| skin sensitisation | - | 0.8160 | 81.60% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5386 | 53.86% |
| Acute Oral Toxicity (c) | III | 0.5800 | 58.00% |
| Estrogen receptor binding | + | 0.9102 | 91.02% |
| Androgen receptor binding | + | 0.6837 | 68.37% |
| Thyroid receptor binding | + | 0.7626 | 76.26% |
| Glucocorticoid receptor binding | + | 0.9265 | 92.65% |
| Aromatase binding | + | 0.8974 | 89.74% |
| PPAR gamma | + | 0.6564 | 65.64% |
| Honey bee toxicity | - | 0.8946 | 89.46% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.4257 | 42.57% |
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 | 95.72% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.22% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.26% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.68% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.12% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.68% | 98.75% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 88.75% | 96.47% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.73% | 89.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.91% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.27% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.10% | 91.11% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 85.96% | 92.67% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.09% | 93.65% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.02% | 94.62% |
| CHEMBL2094121 | P14867 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 83.52% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.66% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.71% | 94.73% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.37% | 96.67% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.25% | 92.97% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 81.12% | 100.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.03% | 85.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.58% | 90.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.37% | 100.00% |
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 | 259217 |
| LOTUS | LTS0077242 |
| wikiData | Q77383212 |