1-But-3-en-1-ynyl-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
| Internal ID | b90862c5-727e-4090-9eda-8e73365289f4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 1-but-3-en-1-ynyl-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one |
| SMILES (Canonical) | C=CC#CC12C(O1)C(C=CC2=O)O |
| SMILES (Isomeric) | C=CC#CC12C(O1)C(C=CC2=O)O |
| InChI | InChI=1S/C10H8O3/c1-2-3-6-10-8(12)5-4-7(11)9(10)13-10/h2,4-5,7,9,11H,1H2 |
| InChI Key | AXIMRAFIBNWUDM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H8O3 |
| Molecular Weight | 176.17 g/mol |
| Exact Mass | 176.047344113 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | -0.19 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 1-But-3-en-1-ynyl-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/1-but-3-en-1-ynyl-5-hydroxy-7-oxabicyclo410hept-3-en-2-one.jpg "2D Structure of 1-But-3-en-1-ynyl-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9776 | 97.76% |
| Caco-2 | + | 0.5189 | 51.89% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5508 | 55.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9102 | 91.02% |
| OATP1B3 inhibitior | + | 0.9659 | 96.59% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9657 | 96.57% |
| P-glycoprotein inhibitior | - | 0.9767 | 97.67% |
| P-glycoprotein substrate | - | 0.9409 | 94.09% |
| CYP3A4 substrate | + | 0.5060 | 50.60% |
| CYP2C9 substrate | - | 0.8030 | 80.30% |
| CYP2D6 substrate | - | 0.8521 | 85.21% |
| CYP3A4 inhibition | - | 0.7240 | 72.40% |
| CYP2C9 inhibition | - | 0.9204 | 92.04% |
| CYP2C19 inhibition | - | 0.7365 | 73.65% |
| CYP2D6 inhibition | - | 0.9392 | 93.92% |
| CYP1A2 inhibition | - | 0.8267 | 82.67% |
| CYP2C8 inhibition | - | 0.9366 | 93.66% |
| CYP inhibitory promiscuity | - | 0.9246 | 92.46% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5832 | 58.32% |
| Eye corrosion | - | 0.8416 | 84.16% |
| Eye irritation | - | 0.6904 | 69.04% |
| Skin irritation | + | 0.6453 | 64.53% |
| Skin corrosion | - | 0.7799 | 77.99% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8352 | 83.52% |
| Micronuclear | + | 0.5659 | 56.59% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | + | 0.5375 | 53.75% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.7191 | 71.91% |
| Acute Oral Toxicity (c) | III | 0.3574 | 35.74% |
| Estrogen receptor binding | - | 0.8294 | 82.94% |
| Androgen receptor binding | - | 0.7376 | 73.76% |
| Thyroid receptor binding | - | 0.6152 | 61.52% |
| Glucocorticoid receptor binding | - | 0.5352 | 53.52% |
| Aromatase binding | - | 0.7988 | 79.88% |
| PPAR gamma | - | 0.6360 | 63.60% |
| Honey bee toxicity | - | 0.8014 | 80.14% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7588 | 75.88% |
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 | 95.35% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.68% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.34% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.13% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.70% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.01% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.27% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74976187 |
| LOTUS | LTS0245153 |
| wikiData | Q103816517 |