4,4a,8a-trihydroxy-5-methoxy-4-methyl-3-(3-methylbut-2-enyl)-3,5,7,8-tetrahydro-1H-isothiochromen-6-one
| Internal ID | e652685e-efb6-4c14-bbfb-a0741ad84c80 |
| Taxonomy | Organoheterocyclic compounds > Thianes |
| IUPAC Name | 4,4a,8a-trihydroxy-5-methoxy-4-methyl-3-(3-methylbut-2-enyl)-3,5,7,8-tetrahydro-1H-isothiochromen-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H26O5S/c1-10(2)5-6-12-14(3,18)16(20)13(21-4)11(17)7-8-15(16,19)9-22-12/h5,12-13,18-20H,6-9H2,1-4H3 |
| InChI Key | MLVINQDIVHYGRR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26O5S |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.15009510 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.05 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9051 | 90.51% |
| Caco-2 | - | 0.5240 | 52.40% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7413 | 74.13% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.9127 | 91.27% |
| OATP1B3 inhibitior | + | 0.9221 | 92.21% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8042 | 80.42% |
| BSEP inhibitior | - | 0.4925 | 49.25% |
| P-glycoprotein inhibitior | - | 0.8277 | 82.77% |
| P-glycoprotein substrate | - | 0.8352 | 83.52% |
| CYP3A4 substrate | + | 0.6481 | 64.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8152 | 81.52% |
| CYP3A4 inhibition | - | 0.8987 | 89.87% |
| CYP2C9 inhibition | - | 0.7554 | 75.54% |
| CYP2C19 inhibition | - | 0.5860 | 58.60% |
| CYP2D6 inhibition | - | 0.8602 | 86.02% |
| CYP1A2 inhibition | - | 0.7129 | 71.29% |
| CYP2C8 inhibition | - | 0.8469 | 84.69% |
| CYP inhibitory promiscuity | - | 0.8801 | 88.01% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7101 | 71.01% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9399 | 93.99% |
| Skin irritation | - | 0.6722 | 67.22% |
| Skin corrosion | - | 0.9326 | 93.26% |
| Ames mutagenesis | - | 0.7228 | 72.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5249 | 52.49% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5753 | 57.53% |
| skin sensitisation | - | 0.7900 | 79.00% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5957 | 59.57% |
| Acute Oral Toxicity (c) | III | 0.5958 | 59.58% |
| Estrogen receptor binding | + | 0.7326 | 73.26% |
| Androgen receptor binding | + | 0.6039 | 60.39% |
| Thyroid receptor binding | + | 0.7110 | 71.10% |
| Glucocorticoid receptor binding | - | 0.5715 | 57.15% |
| Aromatase binding | - | 0.5376 | 53.76% |
| PPAR gamma | + | 0.5208 | 52.08% |
| Honey bee toxicity | - | 0.7070 | 70.70% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8975 | 89.75% |
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 | 97.51% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.72% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.24% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.87% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.70% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.42% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.95% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.83% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.13% | 98.59% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.15% | 85.30% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.68% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.38% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85079906 |
| LOTUS | LTS0082210 |
| wikiData | Q104171815 |