(3S)-3-hydroxy-7-methoxy-3,4-dihydro-2H-1,5-benzodithiepine-6,9-dione
| Internal ID | be4dcc23-3baf-4d65-bcdb-4483fbd1c2a8 |
| Taxonomy | Organic acids and derivatives > Vinylogous thioesters |
| IUPAC Name | (3S)-3-hydroxy-7-methoxy-3,4-dihydro-2H-1,5-benzodithiepine-6,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H10O4S2/c1-14-7-2-6(12)9-10(8(7)13)16-4-5(11)3-15-9/h2,5,11H,3-4H2,1H3/t5-/m0/s1 |
| InChI Key | ZXRAYKXNBXQYLM-YFKPBYRVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H10O4S2 |
| Molecular Weight | 258.30 g/mol |
| Exact Mass | 258.00205114 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.72 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9819 | 98.19% |
| Caco-2 | - | 0.5644 | 56.44% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7133 | 71.33% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9707 | 97.07% |
| OATP1B3 inhibitior | + | 0.9578 | 95.78% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8695 | 86.95% |
| P-glycoprotein inhibitior | - | 0.9274 | 92.74% |
| P-glycoprotein substrate | - | 0.9402 | 94.02% |
| CYP3A4 substrate | - | 0.5687 | 56.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8076 | 80.76% |
| CYP3A4 inhibition | - | 0.8492 | 84.92% |
| CYP2C9 inhibition | - | 0.8629 | 86.29% |
| CYP2C19 inhibition | - | 0.7034 | 70.34% |
| CYP2D6 inhibition | - | 0.8745 | 87.45% |
| CYP1A2 inhibition | - | 0.6858 | 68.58% |
| CYP2C8 inhibition | - | 0.9430 | 94.30% |
| CYP inhibitory promiscuity | - | 0.9135 | 91.35% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8443 | 84.43% |
| Carcinogenicity (trinary) | Non-required | 0.5697 | 56.97% |
| Eye corrosion | - | 0.9567 | 95.67% |
| Eye irritation | + | 0.7110 | 71.10% |
| Skin irritation | - | 0.7151 | 71.51% |
| Skin corrosion | - | 0.9229 | 92.29% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.5959 | 59.59% |
| Hepatotoxicity | + | 0.6209 | 62.09% |
| skin sensitisation | - | 0.7370 | 73.70% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5302 | 53.02% |
| Acute Oral Toxicity (c) | III | 0.4840 | 48.40% |
| Estrogen receptor binding | + | 0.6555 | 65.55% |
| Androgen receptor binding | + | 0.6122 | 61.22% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.4712 | 47.12% |
| Aromatase binding | - | 0.8573 | 85.73% |
| PPAR gamma | - | 0.5610 | 56.10% |
| Honey bee toxicity | - | 0.8537 | 85.37% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.4293 | 42.93% |
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 | 92.46% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.28% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.03% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.82% | 94.45% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 90.70% | 92.68% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.80% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.41% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.76% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.80% | 93.00% |
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 | 91990002 |
| LOTUS | LTS0242499 |
| wikiData | Q105385728 |