Varioxiranol E
| Internal ID | 3fcfe8cc-834c-471a-a1ef-6320f3d51c15 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamyl alcohols |
| IUPAC Name | (4S,5R)-4-[(1S)-1-hydroxyethyl]-5-[(E,1R)-1-hydroxy-3-[2-(hydroxymethyl)-3-methoxyphenyl]prop-2-enyl]-1,3-dioxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H20O7/c1-9(18)14-15(23-16(20)22-14)12(19)7-6-10-4-3-5-13(21-2)11(10)8-17/h3-7,9,12,14-15,17-19H,8H2,1-2H3/b7-6+/t9-,12+,14-,15+/m0/s1 |
| InChI Key | RIMJYAIXPPJLSM-DHAMEPLPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H20O7 |
| Molecular Weight | 324.32 g/mol |
| Exact Mass | 324.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.85 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| (4S,5R)-4-[(1S)-1-hydroxyethyl]-5-[(E,1R)-1-hydroxy-3-[2-(hydroxymethyl)-3-methoxyphenyl]prop-2-enyl]-1,3-dioxolan-2-one |
| (4R,5R)-4-((1R)-1-hydroxyethyl)-5-((E,1R)-1-hydroxy-3-(2-(hydroxymethyl)-3-methoxyphenyl)prop-2-enyl)-1,3-dioxolan-2-one |
| (4R,5R)-4-[(1R)-1-hydroxyethyl]-5-[(E,1R)-1-hydroxy-3-[2-(hydroxymethyl)-3-methoxyphenyl]prop-2-enyl]-1,3-dioxolan-2-one |
| (4S,5R)-4-((1S)-1-hydroxyethyl)-5-((E,1R)-1-hydroxy-3-(2-(hydroxymethyl)-3-methoxyphenyl)prop-2-enyl)-1,3-dioxolan-2-one |
| RefChem:193772 |
| CHEBI:210247 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9556 | 95.56% |
| Caco-2 | - | 0.6624 | 66.24% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8046 | 80.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8918 | 89.18% |
| OATP1B3 inhibitior | + | 0.9210 | 92.10% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7841 | 78.41% |
| P-glycoprotein inhibitior | - | 0.8639 | 86.39% |
| P-glycoprotein substrate | - | 0.7444 | 74.44% |
| CYP3A4 substrate | + | 0.5364 | 53.64% |
| CYP2C9 substrate | + | 0.5947 | 59.47% |
| CYP2D6 substrate | - | 0.7357 | 73.57% |
| CYP3A4 inhibition | - | 0.5205 | 52.05% |
| CYP2C9 inhibition | - | 0.6971 | 69.71% |
| CYP2C19 inhibition | - | 0.5119 | 51.19% |
| CYP2D6 inhibition | - | 0.8739 | 87.39% |
| CYP1A2 inhibition | - | 0.6645 | 66.45% |
| CYP2C8 inhibition | - | 0.7865 | 78.65% |
| CYP inhibitory promiscuity | + | 0.7391 | 73.91% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Non-required | 0.5576 | 55.76% |
| Eye corrosion | - | 0.9738 | 97.38% |
| Eye irritation | - | 0.9573 | 95.73% |
| Skin irritation | - | 0.7721 | 77.21% |
| Skin corrosion | - | 0.9574 | 95.74% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7099 | 70.99% |
| Micronuclear | + | 0.5040 | 50.40% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.6493 | 64.93% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7603 | 76.03% |
| Acute Oral Toxicity (c) | III | 0.5988 | 59.88% |
| Estrogen receptor binding | + | 0.5722 | 57.22% |
| Androgen receptor binding | - | 0.7277 | 72.77% |
| Thyroid receptor binding | + | 0.5378 | 53.78% |
| Glucocorticoid receptor binding | - | 0.6073 | 60.73% |
| Aromatase binding | + | 0.5350 | 53.50% |
| PPAR gamma | - | 0.5857 | 58.57% |
| Honey bee toxicity | - | 0.7728 | 77.28% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.8848 | 88.48% |
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 |
|---|---|---|---|---|
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.17% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.99% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.24% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.89% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.89% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.43% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.60% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.78% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.32% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.13% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.45% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.02% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.47% | 97.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.30% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.56% | 95.89% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.20% | 90.20% |
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 | 139585794 |
| LOTUS | LTS0103475 |
| wikiData | Q77491871 |