5-Hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
| Internal ID | d80cdd19-05c5-4d19-b9a7-9493ebaaa9b6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one |
| SMILES (Canonical) | CC1=CC(=O)C2C(C1O)O2 |
| SMILES (Isomeric) | CC1=CC(=O)C2C(C1O)O2 |
| InChI | InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,5-7,9H,1H3 |
| InChI Key | UNEAQOFRUAKQOI-UHFFFAOYSA-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 | -0.80 |
| Atomic LogP (AlogP) | -0.36 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 5-Hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/5-hydroxy-4-methyl-7-oxabicyclo410hept-3-en-2-one.jpg "2D Structure of 5-Hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | - | 0.5608 | 56.08% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6332 | 63.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9120 | 91.20% |
| OATP1B3 inhibitior | + | 0.9760 | 97.60% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9705 | 97.05% |
| P-glycoprotein inhibitior | - | 0.9675 | 96.75% |
| P-glycoprotein substrate | - | 0.9736 | 97.36% |
| CYP3A4 substrate | - | 0.6046 | 60.46% |
| CYP2C9 substrate | - | 0.7795 | 77.95% |
| CYP2D6 substrate | - | 0.8638 | 86.38% |
| CYP3A4 inhibition | - | 0.9526 | 95.26% |
| CYP2C9 inhibition | - | 0.9359 | 93.59% |
| CYP2C19 inhibition | - | 0.5347 | 53.47% |
| CYP2D6 inhibition | - | 0.9496 | 94.96% |
| CYP1A2 inhibition | - | 0.7944 | 79.44% |
| CYP2C8 inhibition | - | 0.9773 | 97.73% |
| CYP inhibitory promiscuity | - | 0.8103 | 81.03% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5365 | 53.65% |
| Eye corrosion | - | 0.8066 | 80.66% |
| Eye irritation | + | 0.5850 | 58.50% |
| Skin irritation | + | 0.6973 | 69.73% |
| Skin corrosion | - | 0.8392 | 83.92% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8731 | 87.31% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5565 | 55.65% |
| skin sensitisation | + | 0.5216 | 52.16% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4711 | 47.11% |
| Acute Oral Toxicity (c) | III | 0.3957 | 39.57% |
| Estrogen receptor binding | - | 0.8657 | 86.57% |
| Androgen receptor binding | - | 0.7310 | 73.10% |
| Thyroid receptor binding | - | 0.7800 | 78.00% |
| Glucocorticoid receptor binding | - | 0.8451 | 84.51% |
| Aromatase binding | - | 0.9023 | 90.23% |
| PPAR gamma | - | 0.6767 | 67.67% |
| Honey bee toxicity | - | 0.9550 | 95.50% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.6469 | 64.69% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 91.64% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.42% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.67% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.60% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.18% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.13% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.39% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.58% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 20588089 |
| LOTUS | LTS0258448 |
| wikiData | Q105275931 |