(1R,5S,6R)-5-hydroxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
| Internal ID | fbac6b0f-0e06-44a5-99d0-34e69304c657 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (1R,5S,6R)-5-hydroxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one |
| SMILES (Canonical) | CC12C(O1)C(C=CC2=O)O |
| SMILES (Isomeric) | C[C@]12[C@H](O1)[C@H](C=CC2=O)O |
| InChI | InChI=1S/C7H8O3/c1-7-5(9)3-2-4(8)6(7)10-7/h2-4,6,8H,1H3/t4-,6+,7-/m0/s1 |
| InChI Key | HXLUVCDXCVONFU-JHYUDYDFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H8O3 |
| Molecular Weight | 140.14 g/mol |
| Exact Mass | 140.047344113 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.36 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,5S,6R)-5-hydroxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/1r5s6r-5-hydroxy-1-methyl-7-oxabicyclo410hept-3-en-2-one.jpg "2D Structure of (1R,5S,6R)-5-hydroxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | + | 0.7291 | 72.91% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6214 | 62.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9211 | 92.11% |
| OATP1B3 inhibitior | + | 0.9773 | 97.73% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9535 | 95.35% |
| P-glycoprotein inhibitior | - | 0.9803 | 98.03% |
| P-glycoprotein substrate | - | 0.9654 | 96.54% |
| CYP3A4 substrate | - | 0.5422 | 54.22% |
| CYP2C9 substrate | - | 0.8048 | 80.48% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.9244 | 92.44% |
| CYP2C9 inhibition | - | 0.9584 | 95.84% |
| CYP2C19 inhibition | - | 0.7926 | 79.26% |
| CYP2D6 inhibition | - | 0.9571 | 95.71% |
| CYP1A2 inhibition | - | 0.8689 | 86.89% |
| CYP2C8 inhibition | - | 0.9839 | 98.39% |
| CYP inhibitory promiscuity | - | 0.9404 | 94.04% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5477 | 54.77% |
| Eye corrosion | - | 0.8070 | 80.70% |
| Eye irritation | + | 0.5934 | 59.34% |
| Skin irritation | + | 0.6986 | 69.86% |
| Skin corrosion | - | 0.7640 | 76.40% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8339 | 83.39% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | + | 0.5203 | 52.03% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.7236 | 72.36% |
| Acute Oral Toxicity (c) | III | 0.4649 | 46.49% |
| Estrogen receptor binding | - | 0.8937 | 89.37% |
| Androgen receptor binding | - | 0.7865 | 78.65% |
| Thyroid receptor binding | - | 0.8291 | 82.91% |
| Glucocorticoid receptor binding | - | 0.8535 | 85.35% |
| Aromatase binding | - | 0.8987 | 89.87% |
| PPAR gamma | - | 0.8590 | 85.90% |
| Honey bee toxicity | - | 0.9067 | 90.67% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.4830 | 48.30% |
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 | 93.39% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.12% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.10% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.53% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.02% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.83% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.80% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 101855026 |
| LOTUS | LTS0271658 |
| wikiData | Q105035057 |