(1S,5R,6S)-4,5-dihydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
| Internal ID | fd2aa228-45ee-4908-a8ec-3c5e62633b62 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (1S,5R,6S)-4,5-dihydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H8O4/c1-2-3(8)5(10)7-6(11-7)4(2)9/h5-8,10H,1H3/t5-,6+,7-/m0/s1 |
| InChI Key | AEEKMAKCLFHLPJ-XVMARJQXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C7H8O4 |
| Molecular Weight | 156.14 g/mol |
| Exact Mass | 156.04225873 g/mol |
| Topological Polar Surface Area (TPSA) | 70.10 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -0.47 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,5R,6S)-4,5-dihydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/1s5r6s-45-dihydroxy-3-methyl-7-oxabicyclo410hept-3-en-2-one.jpg "2D Structure of (1S,5R,6S)-4,5-dihydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9544 | 95.44% |
| Caco-2 | - | 0.8931 | 89.31% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6122 | 61.22% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8956 | 89.56% |
| OATP1B3 inhibitior | + | 0.9795 | 97.95% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9638 | 96.38% |
| P-glycoprotein inhibitior | - | 0.9588 | 95.88% |
| P-glycoprotein substrate | - | 0.9741 | 97.41% |
| CYP3A4 substrate | - | 0.5629 | 56.29% |
| CYP2C9 substrate | - | 0.7915 | 79.15% |
| CYP2D6 substrate | - | 0.8647 | 86.47% |
| CYP3A4 inhibition | - | 0.9182 | 91.82% |
| CYP2C9 inhibition | - | 0.8775 | 87.75% |
| CYP2C19 inhibition | - | 0.5988 | 59.88% |
| CYP2D6 inhibition | - | 0.9318 | 93.18% |
| CYP1A2 inhibition | - | 0.8092 | 80.92% |
| CYP2C8 inhibition | - | 0.9762 | 97.62% |
| CYP inhibitory promiscuity | - | 0.8143 | 81.43% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5490 | 54.90% |
| Eye corrosion | - | 0.9354 | 93.54% |
| Eye irritation | - | 0.7234 | 72.34% |
| Skin irritation | + | 0.5487 | 54.87% |
| Skin corrosion | - | 0.8496 | 84.96% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8640 | 86.40% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.7658 | 76.58% |
| skin sensitisation | - | 0.6114 | 61.14% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6753 | 67.53% |
| Acute Oral Toxicity (c) | III | 0.3942 | 39.42% |
| Estrogen receptor binding | - | 0.7930 | 79.30% |
| Androgen receptor binding | - | 0.7189 | 71.89% |
| Thyroid receptor binding | - | 0.5755 | 57.55% |
| Glucocorticoid receptor binding | - | 0.8183 | 81.83% |
| Aromatase binding | - | 0.8018 | 80.18% |
| PPAR gamma | - | 0.5614 | 56.14% |
| Honey bee toxicity | - | 0.9579 | 95.79% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.7570 | 75.70% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.46% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.79% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.04% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.30% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.77% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.75% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.71% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102210147 |
| LOTUS | LTS0236716 |
| wikiData | Q104910043 |