5-Methoxy-4-methyl-3-(3-methylbut-2-enyl)-2-oxo-1,3,5,6,7,8-hexahydroisothiochromene-4,4a,6,8a-tetrol
| Internal ID | 5e9da2d0-1546-4370-be4a-1b1d4faa95dc |
| Taxonomy | Organoheterocyclic compounds > Thianes |
| IUPAC Name | 5-methoxy-4-methyl-3-(3-methylbut-2-enyl)-2-oxo-1,3,5,6,7,8-hexahydroisothiochromene-4,4a,6,8a-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H28O6S/c1-10(2)5-6-12-14(3,18)16(20)13(22-4)11(17)7-8-15(16,19)9-23(12)21/h5,11-13,17-20H,6-9H2,1-4H3 |
| InChI Key | GAHDIKVGKILHLJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H28O6S |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.16065978 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -0.14 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9137 | 91.37% |
| Caco-2 | - | 0.5693 | 56.93% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4802 | 48.02% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.9203 | 92.03% |
| OATP1B3 inhibitior | + | 0.9349 | 93.49% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7042 | 70.42% |
| BSEP inhibitior | - | 0.6261 | 62.61% |
| P-glycoprotein inhibitior | - | 0.8830 | 88.30% |
| P-glycoprotein substrate | - | 0.6395 | 63.95% |
| CYP3A4 substrate | + | 0.6362 | 63.62% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.7934 | 79.34% |
| CYP3A4 inhibition | - | 0.7414 | 74.14% |
| CYP2C9 inhibition | - | 0.7206 | 72.06% |
| CYP2C19 inhibition | - | 0.6147 | 61.47% |
| CYP2D6 inhibition | - | 0.8537 | 85.37% |
| CYP1A2 inhibition | - | 0.6942 | 69.42% |
| CYP2C8 inhibition | - | 0.7598 | 75.98% |
| CYP inhibitory promiscuity | - | 0.8469 | 84.69% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.6799 | 67.99% |
| Eye corrosion | - | 0.9789 | 97.89% |
| Eye irritation | - | 0.9523 | 95.23% |
| Skin irritation | - | 0.7359 | 73.59% |
| Skin corrosion | - | 0.9069 | 90.69% |
| Ames mutagenesis | - | 0.7154 | 71.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6192 | 61.92% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5235 | 52.35% |
| skin sensitisation | - | 0.8067 | 80.67% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5578 | 55.78% |
| Acute Oral Toxicity (c) | III | 0.5682 | 56.82% |
| Estrogen receptor binding | + | 0.8230 | 82.30% |
| Androgen receptor binding | + | 0.6104 | 61.04% |
| Thyroid receptor binding | + | 0.5383 | 53.83% |
| Glucocorticoid receptor binding | + | 0.5548 | 55.48% |
| Aromatase binding | + | 0.5627 | 56.27% |
| PPAR gamma | - | 0.5913 | 59.13% |
| Honey bee toxicity | - | 0.7473 | 74.73% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8983 | 89.83% |
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 | 96.34% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.93% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.83% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 94.18% | 89.76% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.50% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.52% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.97% | 91.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.67% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.37% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.14% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.93% | 91.07% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.84% | 97.28% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.26% | 94.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.51% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162814338 |
| LOTUS | LTS0149629 |
| wikiData | Q104166944 |