1-But-3-en-1-ynyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
| Internal ID | 60a50f06-94b2-4ab4-b301-40c64de9166f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Ynones |
| IUPAC Name | 1-but-3-en-1-ynyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H10O3/c1-2-3-6-10-8(12)5-4-7(11)9(10)13-10/h2,4-5,7-9,11-12H,1H2 |
| InChI Key | KUAAHEXHZDTABU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H10O3 |
| Molecular Weight | 178.18 g/mol |
| Exact Mass | 178.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 53.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -0.40 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 1-But-3-en-1-ynyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol](https://plantaedb.com/storage/docs/compounds/2023/11/1-but-3-en-1-ynyl-7-oxabicyclo410hept-3-ene-25-diol.jpg "2D Structure of 1-But-3-en-1-ynyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9513 | 95.13% |
| Caco-2 | - | 0.5469 | 54.69% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4484 | 44.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8913 | 89.13% |
| OATP1B3 inhibitior | + | 0.9619 | 96.19% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9593 | 95.93% |
| P-glycoprotein inhibitior | - | 0.9697 | 96.97% |
| P-glycoprotein substrate | - | 0.9312 | 93.12% |
| CYP3A4 substrate | - | 0.5069 | 50.69% |
| CYP2C9 substrate | + | 0.5993 | 59.93% |
| CYP2D6 substrate | - | 0.7822 | 78.22% |
| CYP3A4 inhibition | - | 0.8512 | 85.12% |
| CYP2C9 inhibition | - | 0.8637 | 86.37% |
| CYP2C19 inhibition | - | 0.6664 | 66.64% |
| CYP2D6 inhibition | - | 0.9326 | 93.26% |
| CYP1A2 inhibition | - | 0.8114 | 81.14% |
| CYP2C8 inhibition | - | 0.7726 | 77.26% |
| CYP inhibitory promiscuity | - | 0.8099 | 80.99% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8208 | 82.08% |
| Carcinogenicity (trinary) | Non-required | 0.5483 | 54.83% |
| Eye corrosion | - | 0.9006 | 90.06% |
| Eye irritation | - | 0.7743 | 77.43% |
| Skin irritation | + | 0.5818 | 58.18% |
| Skin corrosion | - | 0.7280 | 72.80% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8154 | 81.54% |
| Micronuclear | + | 0.5059 | 50.59% |
| Hepatotoxicity | + | 0.5427 | 54.27% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.4680 | 46.80% |
| Acute Oral Toxicity (c) | III | 0.4525 | 45.25% |
| Estrogen receptor binding | - | 0.7745 | 77.45% |
| Androgen receptor binding | - | 0.7863 | 78.63% |
| Thyroid receptor binding | + | 0.5816 | 58.16% |
| Glucocorticoid receptor binding | + | 0.6292 | 62.92% |
| Aromatase binding | - | 0.8024 | 80.24% |
| PPAR gamma | + | 0.5424 | 54.24% |
| Honey bee toxicity | - | 0.4697 | 46.97% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7046 | 70.46% |
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 | 92.79% | 91.11% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 83.49% | 82.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.30% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 130147995 |
| LOTUS | LTS0039226 |
| wikiData | Q104170598 |