5-(dimethylamino)-1-methoxy-8-methoxysulfanyl-3,4-dihydro-1H-isothiochromen-6-ol
| Internal ID | 2082c73f-6db2-47aa-bdb9-f9610dc2a778 |
| Taxonomy | Organoheterocyclic compounds > Isothiochromanes |
| IUPAC Name | 5-(dimethylamino)-1-methoxy-8-methoxysulfanyl-3,4-dihydro-1H-isothiochromen-6-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H19NO3S2/c1-14(2)12-8-5-6-18-13(16-3)11(8)10(19-17-4)7-9(12)15/h7,13,15H,5-6H2,1-4H3 |
| InChI Key | QVZMEUIAEQGXJB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H19NO3S2 |
| Molecular Weight | 301.40 g/mol |
| Exact Mass | 301.08063582 g/mol |
| Topological Polar Surface Area (TPSA) | 92.50 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.05 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8926 | 89.26% |
| Caco-2 | + | 0.8919 | 89.19% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6024 | 60.24% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.9187 | 91.87% |
| OATP1B3 inhibitior | + | 0.9414 | 94.14% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9236 | 92.36% |
| P-glycoprotein inhibitior | - | 0.8906 | 89.06% |
| P-glycoprotein substrate | - | 0.7108 | 71.08% |
| CYP3A4 substrate | + | 0.5950 | 59.50% |
| CYP2C9 substrate | + | 0.7890 | 78.90% |
| CYP2D6 substrate | + | 0.4757 | 47.57% |
| CYP3A4 inhibition | + | 0.6254 | 62.54% |
| CYP2C9 inhibition | - | 0.6492 | 64.92% |
| CYP2C19 inhibition | + | 0.5892 | 58.92% |
| CYP2D6 inhibition | - | 0.7472 | 74.72% |
| CYP1A2 inhibition | + | 0.6553 | 65.53% |
| CYP2C8 inhibition | - | 0.7948 | 79.48% |
| CYP inhibitory promiscuity | + | 0.7252 | 72.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.5808 | 58.08% |
| Eye corrosion | - | 0.9722 | 97.22% |
| Eye irritation | - | 0.7571 | 75.71% |
| Skin irritation | - | 0.7688 | 76.88% |
| Skin corrosion | - | 0.9053 | 90.53% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7217 | 72.17% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6072 | 60.72% |
| skin sensitisation | - | 0.8359 | 83.59% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5526 | 55.26% |
| Acute Oral Toxicity (c) | III | 0.6310 | 63.10% |
| Estrogen receptor binding | - | 0.5864 | 58.64% |
| Androgen receptor binding | + | 0.5423 | 54.23% |
| Thyroid receptor binding | + | 0.7791 | 77.91% |
| Glucocorticoid receptor binding | + | 0.5673 | 56.73% |
| Aromatase binding | - | 0.6879 | 68.79% |
| PPAR gamma | + | 0.7021 | 70.21% |
| Honey bee toxicity | - | 0.7817 | 78.17% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8625 | 86.25% |
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 | 96.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.96% | 96.09% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 93.12% | 92.68% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.82% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.70% | 92.94% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.16% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.83% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.39% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.27% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.25% | 99.17% |
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 81.68% | 95.42% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.20% | 93.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.05% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.48% | 98.75% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 80.11% | 95.00% |
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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| PubChem | 14759721 |
| LOTUS | LTS0108311 |
| wikiData | Q105229030 |