5-(1-Hydroxybut-2-en-1-yl)oxolan-2-one
| Internal ID | 0bb0a363-b6cc-4dd0-b52d-53cb4557ddf7 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 5-(1-hydroxybut-2-enyl)oxolan-2-one |
| SMILES (Canonical) | CC=CC(C1CCC(=O)O1)O |
| SMILES (Isomeric) | CC=CC(C1CCC(=O)O1)O |
| InChI | InChI=1S/C8H12O3/c1-2-3-6(9)7-4-5-8(10)11-7/h2-3,6-7,9H,4-5H2,1H3 |
| InChI Key | HSLUVDZLTGWSDM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H12O3 |
| Molecular Weight | 156.18 g/mol |
| Exact Mass | 156.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.63 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 5-(1-Hydroxybut-2-en-1-yl)oxolan-2-one |
| DTXSID90777996 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9774 | 97.74% |
| Caco-2 | - | 0.6450 | 64.50% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7914 | 79.14% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.9174 | 91.74% |
| OATP1B3 inhibitior | + | 0.9533 | 95.33% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9582 | 95.82% |
| P-glycoprotein inhibitior | - | 0.9837 | 98.37% |
| P-glycoprotein substrate | - | 0.9567 | 95.67% |
| CYP3A4 substrate | - | 0.5970 | 59.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8541 | 85.41% |
| CYP3A4 inhibition | - | 0.9685 | 96.85% |
| CYP2C9 inhibition | - | 0.9295 | 92.95% |
| CYP2C19 inhibition | - | 0.8677 | 86.77% |
| CYP2D6 inhibition | - | 0.9656 | 96.56% |
| CYP1A2 inhibition | - | 0.7894 | 78.94% |
| CYP2C8 inhibition | - | 0.9859 | 98.59% |
| CYP inhibitory promiscuity | - | 0.9445 | 94.45% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9228 | 92.28% |
| Carcinogenicity (trinary) | Non-required | 0.5074 | 50.74% |
| Eye corrosion | + | 0.7781 | 77.81% |
| Eye irritation | + | 0.5700 | 57.00% |
| Skin irritation | + | 0.5838 | 58.38% |
| Skin corrosion | + | 0.6935 | 69.35% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7148 | 71.48% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.7687 | 76.87% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5521 | 55.21% |
| Acute Oral Toxicity (c) | III | 0.6308 | 63.08% |
| Estrogen receptor binding | - | 0.9022 | 90.22% |
| Androgen receptor binding | - | 0.9242 | 92.42% |
| Thyroid receptor binding | - | 0.8293 | 82.93% |
| Glucocorticoid receptor binding | - | 0.7367 | 73.67% |
| Aromatase binding | - | 0.8729 | 87.29% |
| PPAR gamma | - | 0.8081 | 80.81% |
| Honey bee toxicity | - | 0.8978 | 89.78% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.7997 | 79.97% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.61% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.18% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.28% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.21% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.16% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.54% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.28% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.02% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.72% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.47% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 71353244 |
| LOTUS | LTS0086915 |
| wikiData | Q82740362 |