(1R,5S,6R)-5-hydroxy-4-methoxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
| Internal ID | 1bdf45f9-9b42-46bb-8701-24d96636d967 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (1R,5S,6R)-5-hydroxy-4-methoxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H10O4/c1-8-6(10)5(11-2)3-4(9)7(8)12-8/h3,6-7,10H,1-2H3/t6-,7-,8+/m0/s1 |
| InChI Key | AIVUQNKTJDAYQX-BIIVOSGPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H10O4 |
| Molecular Weight | 170.16 g/mol |
| Exact Mass | 170.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -0.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,5S,6R)-5-hydroxy-4-methoxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/1r5s6r-5-hydroxy-4-methoxy-6-methyl-7-oxabicyclo410hept-3-en-2-one.jpg "2D Structure of (1R,5S,6R)-5-hydroxy-4-methoxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9686 | 96.86% |
| Caco-2 | + | 0.6022 | 60.22% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6267 | 62.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9040 | 90.40% |
| OATP1B3 inhibitior | + | 0.9704 | 97.04% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9481 | 94.81% |
| P-glycoprotein inhibitior | - | 0.9419 | 94.19% |
| P-glycoprotein substrate | - | 0.9439 | 94.39% |
| CYP3A4 substrate | - | 0.5168 | 51.68% |
| CYP2C9 substrate | - | 0.7985 | 79.85% |
| CYP2D6 substrate | - | 0.8615 | 86.15% |
| CYP3A4 inhibition | - | 0.7724 | 77.24% |
| CYP2C9 inhibition | - | 0.9672 | 96.72% |
| CYP2C19 inhibition | - | 0.6640 | 66.40% |
| CYP2D6 inhibition | - | 0.9371 | 93.71% |
| CYP1A2 inhibition | - | 0.9059 | 90.59% |
| CYP2C8 inhibition | - | 0.9393 | 93.93% |
| CYP inhibitory promiscuity | - | 0.8824 | 88.24% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8443 | 84.43% |
| Carcinogenicity (trinary) | Non-required | 0.5487 | 54.87% |
| Eye corrosion | - | 0.9344 | 93.44% |
| Eye irritation | - | 0.5944 | 59.44% |
| Skin irritation | - | 0.5475 | 54.75% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8234 | 82.34% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5408 | 54.08% |
| skin sensitisation | - | 0.6058 | 60.58% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6493 | 64.93% |
| Acute Oral Toxicity (c) | III | 0.3972 | 39.72% |
| Estrogen receptor binding | - | 0.5775 | 57.75% |
| Androgen receptor binding | - | 0.5799 | 57.99% |
| Thyroid receptor binding | - | 0.6813 | 68.13% |
| Glucocorticoid receptor binding | - | 0.6992 | 69.92% |
| Aromatase binding | - | 0.8699 | 86.99% |
| PPAR gamma | - | 0.5902 | 59.02% |
| Honey bee toxicity | - | 0.8289 | 82.89% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.4105 | 41.05% |
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 | 96.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.19% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.26% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.14% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.65% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.27% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.85% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.72% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.39% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162908706 |
| LOTUS | LTS0251834 |
| wikiData | Q103815921 |