2-(6,7-dimethoxy-8-methylsulfanyl-1,2,3,4,5-benzopentathiepin-9-yl)-N,N-dimethylethanamine
| Internal ID | 4b33b0e7-c50a-4be5-a714-56768db02634 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines |
| IUPAC Name | 2-(6,7-dimethoxy-8-methylsulfanyl-1,2,3,4,5-benzopentathiepin-9-yl)-N,N-dimethylethanamine |
| SMILES (Canonical) | CN(C)CCC1=C2C(=C(C(=C1SC)OC)OC)SSSSS2 |
| SMILES (Isomeric) | CN(C)CCC1=C2C(=C(C(=C1SC)OC)OC)SSSSS2 |
| InChI | InChI=1S/C13H19NO2S6/c1-14(2)7-6-8-11(17-5)9(15-3)10(16-4)13-12(8)18-20-22-21-19-13/h6-7H2,1-5H3 |
| InChI Key | IEMAUJASUZILRA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H19NO2S6 |
| Molecular Weight | 413.70 g/mol |
| Exact Mass | 412.97400589 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 5.59 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| BDBM50466811 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9809 | 98.09% |
| Caco-2 | + | 0.6569 | 65.69% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4518 | 45.18% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.8814 | 88.14% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8640 | 86.40% |
| P-glycoprotein inhibitior | - | 0.7355 | 73.55% |
| P-glycoprotein substrate | - | 0.7528 | 75.28% |
| CYP3A4 substrate | + | 0.6141 | 61.41% |
| CYP2C9 substrate | + | 0.5764 | 57.64% |
| CYP2D6 substrate | + | 0.6466 | 64.66% |
| CYP3A4 inhibition | - | 0.5582 | 55.82% |
| CYP2C9 inhibition | - | 0.7166 | 71.66% |
| CYP2C19 inhibition | - | 0.6707 | 67.07% |
| CYP2D6 inhibition | - | 0.7020 | 70.20% |
| CYP1A2 inhibition | - | 0.5428 | 54.28% |
| CYP2C8 inhibition | - | 0.8042 | 80.42% |
| CYP inhibitory promiscuity | - | 0.7529 | 75.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.6478 | 64.78% |
| Eye corrosion | - | 0.9691 | 96.91% |
| Eye irritation | - | 0.7507 | 75.07% |
| Skin irritation | - | 0.7320 | 73.20% |
| Skin corrosion | - | 0.8774 | 87.74% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3865 | 38.65% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5808 | 58.08% |
| skin sensitisation | - | 0.7958 | 79.58% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8212 | 82.12% |
| Acute Oral Toxicity (c) | III | 0.5287 | 52.87% |
| Estrogen receptor binding | - | 0.5817 | 58.17% |
| Androgen receptor binding | - | 0.5187 | 51.87% |
| Thyroid receptor binding | + | 0.7320 | 73.20% |
| Glucocorticoid receptor binding | - | 0.5385 | 53.85% |
| Aromatase binding | - | 0.6539 | 65.39% |
| PPAR gamma | - | 0.6536 | 65.36% |
| Honey bee toxicity | - | 0.6640 | 66.40% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8846 | 88.46% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.15% | 96.09% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 93.27% | 92.68% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.80% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.04% | 95.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.69% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.26% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.62% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.47% | 94.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.09% | 87.45% |
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 | 10319580 |
| LOTUS | LTS0015306 |
| wikiData | Q105111845 |