13-Methylsulfanyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
| Internal ID | 18dc5986-b2d1-426a-8056-350aeadbcccd |
| Taxonomy | Alkaloids and derivatives > Indolonaphthyridine alkaloids |
| IUPAC Name | 13-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/c1-19-9-2-3-10-11-6-7-16-12-4-5-14(18)17(15(11)12)13(10)8-9/h2-8H,1H3 |
| InChI Key | GJLMRKJPGHKHPU-UHFFFAOYSA-N |
| Popularity | 2 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 | 2.90 |
| Atomic LogP (AlogP) | 3.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 13-Methylsulfanyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/13-methylsulfanyl-16-diazatetracyclo761051601015hexadeca-351668101214-heptaen-2-one.jpg "2D Structure of 13-Methylsulfanyl-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 | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.8420 | 84.20% |
| Blood Brain Barrier | + | 0.9317 | 93.17% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7229 | 72.29% |
| OATP2B1 inhibitior | - | 0.8641 | 86.41% |
| OATP1B1 inhibitior | + | 0.9637 | 96.37% |
| OATP1B3 inhibitior | + | 0.9504 | 95.04% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7481 | 74.81% |
| BSEP inhibitior | + | 0.6224 | 62.24% |
| P-glycoprotein inhibitior | - | 0.8319 | 83.19% |
| P-glycoprotein substrate | - | 0.6861 | 68.61% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8440 | 84.40% |
| 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 | - | 0.5808 | 58.08% |
| 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 | - | 0.5119 | 51.19% |
| Skin irritation | - | 0.6843 | 68.43% |
| Skin corrosion | - | 0.9143 | 91.43% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5761 | 57.61% |
| Micronuclear | + | 0.7859 | 78.59% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8160 | 81.60% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4840 | 48.40% |
| Acute Oral Toxicity (c) | III | 0.5800 | 58.00% |
| Estrogen receptor binding | + | 0.8479 | 84.79% |
| Androgen receptor binding | + | 0.5730 | 57.30% |
| Thyroid receptor binding | + | 0.7994 | 79.94% |
| Glucocorticoid receptor binding | + | 0.9509 | 95.09% |
| Aromatase binding | + | 0.9047 | 90.47% |
| PPAR gamma | + | 0.5474 | 54.74% |
| Honey bee toxicity | - | 0.8734 | 87.34% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| 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 | 95.45% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.67% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.96% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.51% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.79% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.24% | 96.09% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 86.31% | 89.92% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.00% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.89% | 94.45% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.17% | 94.42% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.15% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.04% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.22% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.75% | 96.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.36% | 93.10% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.32% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.58% | 85.14% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.18% | 97.36% |
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 | 11357600 |
| LOTUS | LTS0218553 |
| wikiData | Q105009469 |