7-(2-Aminoethyl)-5-methoxy-1,2,3-benzotrithiol-4-ol
| Internal ID | ddf82e68-1f7d-47fd-ac15-6b9f916d4dba |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines |
| IUPAC Name | 7-(2-aminoethyl)-5-methoxy-1,2,3-benzotrithiol-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H11NO2S3/c1-12-6-4-5(2-3-10)8-9(7(6)11)14-15-13-8/h4,11H,2-3,10H2,1H3 |
| InChI Key | DMYNLVQKROVXQL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H11NO2S3 |
| Molecular Weight | 261.40 g/mol |
| Exact Mass | 260.99519211 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.66 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5197 | 51.97% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8482 | 84.82% |
| OATP1B3 inhibitior | + | 0.9414 | 94.14% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9311 | 93.11% |
| P-glycoprotein inhibitior | - | 0.9464 | 94.64% |
| P-glycoprotein substrate | - | 0.7308 | 73.08% |
| CYP3A4 substrate | - | 0.6071 | 60.71% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | + | 0.5919 | 59.19% |
| CYP3A4 inhibition | - | 0.8193 | 81.93% |
| CYP2C9 inhibition | - | 0.7449 | 74.49% |
| CYP2C19 inhibition | - | 0.5672 | 56.72% |
| CYP2D6 inhibition | - | 0.7573 | 75.73% |
| CYP1A2 inhibition | + | 0.5875 | 58.75% |
| CYP2C8 inhibition | + | 0.4599 | 45.99% |
| CYP inhibitory promiscuity | + | 0.6317 | 63.17% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5685 | 56.85% |
| Eye corrosion | - | 0.9451 | 94.51% |
| Eye irritation | - | 0.5588 | 55.88% |
| Skin irritation | - | 0.6707 | 67.07% |
| Skin corrosion | - | 0.8566 | 85.66% |
| Ames mutagenesis | - | 0.5864 | 58.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6960 | 69.60% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.5341 | 53.41% |
| skin sensitisation | - | 0.7787 | 77.87% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8003 | 80.03% |
| Acute Oral Toxicity (c) | III | 0.5180 | 51.80% |
| Estrogen receptor binding | + | 0.5981 | 59.81% |
| Androgen receptor binding | - | 0.6079 | 60.79% |
| Thyroid receptor binding | + | 0.5262 | 52.62% |
| Glucocorticoid receptor binding | + | 0.5987 | 59.87% |
| Aromatase binding | - | 0.8081 | 80.81% |
| PPAR gamma | + | 0.6142 | 61.42% |
| Honey bee toxicity | - | 0.9391 | 93.91% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5451 | 54.51% |
| Fish aquatic toxicity | - | 0.7809 | 78.09% |
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 | 98.96% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.06% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.56% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.03% | 99.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.79% | 90.24% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.54% | 90.20% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.94% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.11% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.84% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.74% | 94.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.45% | 95.17% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 83.15% | 95.48% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.95% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.58% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.49% | 92.62% |
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 | 11777448 |
| LOTUS | LTS0188336 |
| wikiData | Q104985401 |