5-Hydroxy-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
| Internal ID | 8cce2bd3-3bb9-48f7-b962-b05b148dafae |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 5-hydroxy-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H10O4/c1-3-4(9)7-8(12-7)5(10)6(3)11-2/h4,7-9H,1-2H3 |
| InChI Key | SVONJANWQJOAHA-UHFFFAOYSA-N |
| Popularity | 0 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 | -0.70 |
| Atomic LogP (AlogP) | -0.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 5-Hydroxy-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/5-hydroxy-3-methoxy-4-methyl-7-oxabicyclo410hept-3-en-2-one.jpg "2D Structure of 5-Hydroxy-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9751 | 97.51% |
| Caco-2 | - | 0.7268 | 72.68% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6207 | 62.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9406 | 94.06% |
| OATP1B3 inhibitior | + | 0.9720 | 97.20% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9456 | 94.56% |
| P-glycoprotein inhibitior | - | 0.9402 | 94.02% |
| P-glycoprotein substrate | - | 0.9743 | 97.43% |
| CYP3A4 substrate | - | 0.5479 | 54.79% |
| CYP2C9 substrate | - | 0.7943 | 79.43% |
| CYP2D6 substrate | - | 0.8566 | 85.66% |
| CYP3A4 inhibition | - | 0.7989 | 79.89% |
| CYP2C9 inhibition | - | 0.9475 | 94.75% |
| CYP2C19 inhibition | + | 0.6128 | 61.28% |
| CYP2D6 inhibition | - | 0.9191 | 91.91% |
| CYP1A2 inhibition | - | 0.8643 | 86.43% |
| CYP2C8 inhibition | - | 0.9756 | 97.56% |
| CYP inhibitory promiscuity | - | 0.7752 | 77.52% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8343 | 83.43% |
| Carcinogenicity (trinary) | Non-required | 0.5786 | 57.86% |
| Eye corrosion | - | 0.9197 | 91.97% |
| Eye irritation | - | 0.5088 | 50.88% |
| Skin irritation | - | 0.5387 | 53.87% |
| Skin corrosion | - | 0.9560 | 95.60% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8443 | 84.43% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.7283 | 72.83% |
| skin sensitisation | - | 0.6512 | 65.12% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5874 | 58.74% |
| Acute Oral Toxicity (c) | II | 0.4449 | 44.49% |
| Estrogen receptor binding | - | 0.8695 | 86.95% |
| Androgen receptor binding | - | 0.8216 | 82.16% |
| Thyroid receptor binding | - | 0.6532 | 65.32% |
| Glucocorticoid receptor binding | - | 0.8639 | 86.39% |
| Aromatase binding | - | 0.8484 | 84.84% |
| PPAR gamma | - | 0.6833 | 68.33% |
| Honey bee toxicity | - | 0.8721 | 87.21% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.3725 | 37.25% |
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 | 89.96% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.31% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.62% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.89% | 97.36% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.72% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.26% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.84% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.43% | 86.33% |
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| PubChem | 78136164 |
| LOTUS | LTS0267897 |
| wikiData | Q104197708 |