(1R,6S)-3-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
| Internal ID | 0f878833-74f8-4321-9e45-34e3a71b40f6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (1R,6S)-3-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione |
| SMILES (Canonical) | CC12C(O1)C(=O)C(=C(C2=O)O)OC |
| SMILES (Isomeric) | C[C@]12[C@H](O1)C(=O)C(=C(C2=O)O)OC |
| InChI | InChI=1S/C8H8O5/c1-8-6(11)3(9)5(12-2)4(10)7(8)13-8/h7,9H,1-2H3/t7-,8+/m1/s1 |
| InChI Key | MCUVXXYOZCGKSY-SFYZADRCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H8O5 |
| Molecular Weight | 184.15 g/mol |
| Exact Mass | 184.03717335 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.29 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,6S)-3-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1r6s-3-hydroxy-4-methoxy-1-methyl-7-oxabicyclo410hept-3-ene-25-dione.jpg "2D Structure of (1R,6S)-3-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9581 | 95.81% |
| Caco-2 | - | 0.8243 | 82.43% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6646 | 66.46% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9304 | 93.04% |
| OATP1B3 inhibitior | + | 0.9663 | 96.63% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9416 | 94.16% |
| P-glycoprotein inhibitior | - | 0.9454 | 94.54% |
| P-glycoprotein substrate | - | 0.9680 | 96.80% |
| CYP3A4 substrate | - | 0.5299 | 52.99% |
| CYP2C9 substrate | - | 0.8098 | 80.98% |
| CYP2D6 substrate | - | 0.8684 | 86.84% |
| CYP3A4 inhibition | - | 0.8061 | 80.61% |
| CYP2C9 inhibition | - | 0.9660 | 96.60% |
| CYP2C19 inhibition | - | 0.7679 | 76.79% |
| CYP2D6 inhibition | - | 0.9344 | 93.44% |
| CYP1A2 inhibition | - | 0.9282 | 92.82% |
| CYP2C8 inhibition | - | 0.9016 | 90.16% |
| CYP inhibitory promiscuity | - | 0.9300 | 93.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8486 | 84.86% |
| Carcinogenicity (trinary) | Non-required | 0.5528 | 55.28% |
| Eye corrosion | - | 0.9385 | 93.85% |
| Eye irritation | + | 0.7124 | 71.24% |
| Skin irritation | - | 0.5737 | 57.37% |
| Skin corrosion | - | 0.9229 | 92.29% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7763 | 77.63% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6335 | 63.35% |
| skin sensitisation | - | 0.6371 | 63.71% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.7068 | 70.68% |
| Acute Oral Toxicity (c) | III | 0.3811 | 38.11% |
| Estrogen receptor binding | - | 0.6149 | 61.49% |
| Androgen receptor binding | - | 0.7570 | 75.70% |
| Thyroid receptor binding | - | 0.6300 | 63.00% |
| Glucocorticoid receptor binding | - | 0.7966 | 79.66% |
| Aromatase binding | - | 0.7803 | 78.03% |
| PPAR gamma | - | 0.7114 | 71.14% |
| Honey bee toxicity | - | 0.8629 | 86.29% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.6799 | 67.99% |
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 | 96.72% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.99% | 85.14% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 86.37% | 91.23% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.44% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.30% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.07% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.41% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.73% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.79% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.41% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162844244 |
| LOTUS | LTS0130321 |
| wikiData | Q105341541 |