4-ethenyl-3-methyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
| Internal ID | 920ae0ea-1394-441f-8b3b-5267a33afd12 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses |
| IUPAC Name | 4-ethenyl-3-methyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one;6-(hydroxymethyl)oxane-2,3,4,5-tetrol |
| SMILES (Canonical) | CC1C(C2=CCOC(=O)C2=CO1)C=C.C(C1C(C(C(C(O1)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C2=CCOC(=O)C2=CO1)C=C.C(C1C(C(C(C(O1)O)O)O)O)O |
| InChI | InChI=1S/C11H12O3.C6H12O6/c1-3-8-7(2)14-6-10-9(8)4-5-13-11(10)12;7-1-2-3(8)4(9)5(10)6(11)12-2/h3-4,6-8H,1,5H2,2H3;2-11H,1H2 |
| InChI Key | ZTJFVTBBYOZEBV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O9 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -1.65 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 4-ethenyl-3-methyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one;6-(hydroxymethyl)oxane-2,3,4,5-tetrol](https://plantaedb.com/storage/docs/compounds/2023/07/4-ethenyl-3-methyl-46-dihydro-3h-pyrano34-cpyran-8-one6-hydroxymethyloxane-2345-tetrol.jpg "2D Structure of 4-ethenyl-3-methyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one;6-(hydroxymethyl)oxane-2,3,4,5-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4591 | 45.91% |
| Caco-2 | - | 0.7468 | 74.68% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7045 | 70.45% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.7693 | 76.93% |
| OATP1B3 inhibitior | + | 0.9551 | 95.51% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9675 | 96.75% |
| P-glycoprotein inhibitior | - | 0.9362 | 93.62% |
| P-glycoprotein substrate | - | 0.8425 | 84.25% |
| CYP3A4 substrate | + | 0.5426 | 54.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8698 | 86.98% |
| CYP3A4 inhibition | - | 0.9503 | 95.03% |
| CYP2C9 inhibition | - | 0.9058 | 90.58% |
| CYP2C19 inhibition | - | 0.8854 | 88.54% |
| CYP2D6 inhibition | - | 0.9149 | 91.49% |
| CYP1A2 inhibition | - | 0.9031 | 90.31% |
| CYP2C8 inhibition | - | 0.8568 | 85.68% |
| CYP inhibitory promiscuity | - | 0.8825 | 88.25% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6613 | 66.13% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.8629 | 86.29% |
| Skin irritation | - | 0.7629 | 76.29% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5652 | 56.52% |
| Micronuclear | - | 0.7241 | 72.41% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8464 | 84.64% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5976 | 59.76% |
| Acute Oral Toxicity (c) | III | 0.4264 | 42.64% |
| Estrogen receptor binding | - | 0.8541 | 85.41% |
| Androgen receptor binding | + | 0.5690 | 56.90% |
| Thyroid receptor binding | - | 0.6458 | 64.58% |
| Glucocorticoid receptor binding | - | 0.8805 | 88.05% |
| Aromatase binding | - | 0.7809 | 78.09% |
| PPAR gamma | - | 0.8424 | 84.24% |
| Honey bee toxicity | - | 0.8281 | 82.81% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.6874 | 68.74% |
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 | 96.43% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.85% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.97% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.82% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.21% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.80% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.02% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.97% | 96.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.89% | 83.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.83% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.07% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.94% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.36% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.09% | 94.80% |
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