2-Buta-1,3-dienyl-4-propyloxolane-3,4-diol
| Internal ID | 65188319-189b-4e9a-85dc-fce78fef2c31 |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | 2-buta-1,3-dienyl-4-propyloxolane-3,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H18O3/c1-3-5-6-9-10(12)11(13,7-4-2)8-14-9/h3,5-6,9-10,12-13H,1,4,7-8H2,2H3 |
| InChI Key | LGVYGWVIDSBECZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H18O3 |
| Molecular Weight | 198.26 g/mol |
| Exact Mass | 198.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.02 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9393 | 93.93% |
| Caco-2 | + | 0.7603 | 76.03% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6025 | 60.25% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.9217 | 92.17% |
| OATP1B3 inhibitior | + | 0.9545 | 95.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8083 | 80.83% |
| BSEP inhibitior | - | 0.9154 | 91.54% |
| P-glycoprotein inhibitior | - | 0.9751 | 97.51% |
| P-glycoprotein substrate | - | 0.8522 | 85.22% |
| CYP3A4 substrate | - | 0.5354 | 53.54% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8005 | 80.05% |
| CYP3A4 inhibition | - | 0.8156 | 81.56% |
| CYP2C9 inhibition | - | 0.8112 | 81.12% |
| CYP2C19 inhibition | - | 0.7438 | 74.38% |
| CYP2D6 inhibition | - | 0.9222 | 92.22% |
| CYP1A2 inhibition | - | 0.7664 | 76.64% |
| CYP2C8 inhibition | - | 0.8449 | 84.49% |
| CYP inhibitory promiscuity | - | 0.8569 | 85.69% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5394 | 53.94% |
| Eye corrosion | - | 0.9727 | 97.27% |
| Eye irritation | - | 0.9185 | 91.85% |
| Skin irritation | - | 0.6238 | 62.38% |
| Skin corrosion | - | 0.8645 | 86.45% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5907 | 59.07% |
| Micronuclear | - | 0.9068 | 90.68% |
| Hepatotoxicity | - | 0.5047 | 50.47% |
| skin sensitisation | - | 0.7697 | 76.97% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4578 | 45.78% |
| Acute Oral Toxicity (c) | III | 0.6593 | 65.93% |
| Estrogen receptor binding | - | 0.5196 | 51.96% |
| Androgen receptor binding | - | 0.7497 | 74.97% |
| Thyroid receptor binding | - | 0.5888 | 58.88% |
| Glucocorticoid receptor binding | - | 0.5676 | 56.76% |
| Aromatase binding | - | 0.8435 | 84.35% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8347 | 83.47% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7393 | 73.93% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.55% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.26% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.23% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.14% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.97% | 89.63% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.68% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.31% | 96.09% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.10% | 96.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.91% | 92.94% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.14% | 96.61% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.51% | 92.62% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.24% | 98.59% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162853192 |
| LOTUS | LTS0241530 |
| wikiData | Q105151602 |