1,5-Anhydro-6-deoxyhex-1-en-3-ulose
| Internal ID | 5e22e52f-4302-48e0-ad81-9830cc407f2b |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 3,5-dihydroxy-2-methyl-2,3-dihydropyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H8O4/c1-3-5(8)6(9)4(7)2-10-3/h2-3,5,7-8H,1H3 |
| InChI Key | WVBINZLSBQRJFB-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C6H8O4 |
| Molecular Weight | 144.12 g/mol |
| Exact Mass | 144.04225873 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -0.27 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| DTXSID10581299 |
| 1,5-Anhydro-6-deoxyhex-1-en-3-ulose |
| dihydro-3,5-dihydroxy-2-methyl-pyran-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8487 | 84.87% |
| Caco-2 | - | 0.8319 | 83.19% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6692 | 66.92% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.7725 | 77.25% |
| OATP1B3 inhibitior | + | 0.9804 | 98.04% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9737 | 97.37% |
| P-glycoprotein inhibitior | - | 0.9752 | 97.52% |
| P-glycoprotein substrate | - | 0.9611 | 96.11% |
| CYP3A4 substrate | - | 0.6160 | 61.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8421 | 84.21% |
| CYP3A4 inhibition | - | 0.7881 | 78.81% |
| CYP2C9 inhibition | - | 0.8802 | 88.02% |
| CYP2C19 inhibition | - | 0.7919 | 79.19% |
| CYP2D6 inhibition | - | 0.9503 | 95.03% |
| CYP1A2 inhibition | - | 0.7576 | 75.76% |
| CYP2C8 inhibition | - | 0.9807 | 98.07% |
| CYP inhibitory promiscuity | - | 0.6317 | 63.17% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8928 | 89.28% |
| Carcinogenicity (trinary) | Non-required | 0.6117 | 61.17% |
| Eye corrosion | - | 0.8595 | 85.95% |
| Eye irritation | + | 0.7229 | 72.29% |
| Skin irritation | + | 0.6527 | 65.27% |
| Skin corrosion | - | 0.7870 | 78.70% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8608 | 86.08% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.6683 | 66.83% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6590 | 65.90% |
| Acute Oral Toxicity (c) | III | 0.5169 | 51.69% |
| Estrogen receptor binding | - | 0.7916 | 79.16% |
| Androgen receptor binding | - | 0.7935 | 79.35% |
| Thyroid receptor binding | - | 0.7608 | 76.08% |
| Glucocorticoid receptor binding | - | 0.8845 | 88.45% |
| Aromatase binding | - | 0.7815 | 78.15% |
| PPAR gamma | - | 0.8916 | 89.16% |
| Honey bee toxicity | - | 0.9504 | 95.04% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.5987 | 59.87% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.77% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.84% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.08% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.72% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.52% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.31% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 16038313 |
| LOTUS | LTS0119529 |
| wikiData | Q82472376 |