4,10-Bis(2-aminoethyl)-1,7-dimethoxybenzo[c][1,2,5,6]benzotetrathiocine-2,8-diol
| Internal ID | 709a388b-d83b-4b21-a16b-191a696122b9 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines |
| IUPAC Name | 4,10-bis(2-aminoethyl)-1,7-dimethoxybenzo[c][1,2,5,6]benzotetrathiocine-2,8-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H22N2O4S4/c1-23-13-11(21)7-9(3-5-19)15-17(13)27-26-16-10(4-6-20)8-12(22)14(24-2)18(16)28-25-15/h7-8,21-22H,3-6,19-20H2,1-2H3 |
| InChI Key | FSVGIWCUZVYMMG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H22N2O4S4 |
| Molecular Weight | 458.60 g/mol |
| Exact Mass | 458.04624188 g/mol |
| Topological Polar Surface Area (TPSA) | 212.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 4.03 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 4,10-Bis(2-aminoethyl)-1,7-dimethoxybenzo[c][1,2,5,6]benzotetrathiocine-2,8-diol](https://plantaedb.com/storage/docs/compounds/2023/11/410-bis2-aminoethyl-17-dimethoxybenzoc1256benzotetrathiocine-28-diol.jpg "2D Structure of 4,10-Bis(2-aminoethyl)-1,7-dimethoxybenzo[c][1,2,5,6]benzotetrathiocine-2,8-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9489 | 94.89% |
| Caco-2 | - | 0.6194 | 61.94% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4894 | 48.94% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.9288 | 92.88% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8323 | 83.23% |
| P-glycoprotein inhibitior | - | 0.5408 | 54.08% |
| P-glycoprotein substrate | - | 0.9027 | 90.27% |
| CYP3A4 substrate | - | 0.6483 | 64.83% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | + | 0.5919 | 59.19% |
| CYP3A4 inhibition | - | 0.5426 | 54.26% |
| CYP2C9 inhibition | - | 0.6993 | 69.93% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.7553 | 75.53% |
| CYP1A2 inhibition | + | 0.5194 | 51.94% |
| CYP2C8 inhibition | - | 0.6713 | 67.13% |
| CYP inhibitory promiscuity | + | 0.5714 | 57.14% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6309 | 63.09% |
| Eye corrosion | - | 0.9725 | 97.25% |
| Eye irritation | - | 0.8622 | 86.22% |
| Skin irritation | - | 0.7293 | 72.93% |
| Skin corrosion | - | 0.8983 | 89.83% |
| Ames mutagenesis | - | 0.5364 | 53.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4920 | 49.20% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.6070 | 60.70% |
| skin sensitisation | - | 0.8393 | 83.93% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8237 | 82.37% |
| Acute Oral Toxicity (c) | III | 0.5551 | 55.51% |
| Estrogen receptor binding | + | 0.8744 | 87.44% |
| Androgen receptor binding | + | 0.5624 | 56.24% |
| Thyroid receptor binding | + | 0.7225 | 72.25% |
| Glucocorticoid receptor binding | + | 0.8123 | 81.23% |
| Aromatase binding | + | 0.7514 | 75.14% |
| PPAR gamma | + | 0.8032 | 80.32% |
| Honey bee toxicity | - | 0.9437 | 94.37% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.3843 | 38.43% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.83% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.77% | 96.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 93.26% | 90.24% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.43% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.67% | 99.17% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 87.12% | 92.68% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.05% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.40% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.31% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.99% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.82% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.26% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.10% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.71% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.52% | 95.50% |
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 | 10411858 |
| LOTUS | LTS0219377 |
| wikiData | Q105000883 |