[(2R,3R)-3-[4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]buta-1,3-diynyl]oxiran-2-yl]methanol
| Internal ID | 7ccb6a8f-d3b6-4a1b-b053-3d333edc026e |
| Taxonomy | Organoheterocyclic compounds > Epoxides |
| IUPAC Name | [(2R,3R)-3-[4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]buta-1,3-diynyl]oxiran-2-yl]methanol |
| SMILES (Canonical) | C(C1C(O1)C#CC#CC2C(O2)CO)O |
| SMILES (Isomeric) | C([C@@H]1[C@H](O1)C#CC#C[C@@H]2[C@H](O2)CO)O |
| InChI | InChI=1S/C10H10O4/c11-5-9-7(13-9)3-1-2-4-8-10(6-12)14-8/h7-12H,5-6H2/t7-,8-,9-,10-/m1/s1 |
| InChI Key | BQWDCZPSFPXRCB-ZYUZMQFOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H10O4 |
| Molecular Weight | 194.18 g/mol |
| Exact Mass | 194.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 65.50 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -1.49 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(2R,3R)-3-[4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]buta-1,3-diynyl]oxiran-2-yl]methanol](https://plantaedb.com/storage/docs/compounds/2023/11/2r3r-3-4-2r3r-3-hydroxymethyloxiran-2-ylbuta-13-diynyloxiran-2-ylmethanol.jpg "2D Structure of [(2R,3R)-3-[4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]buta-1,3-diynyl]oxiran-2-yl]methanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6229 | 62.29% |
| Caco-2 | - | 0.8469 | 84.69% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6679 | 66.79% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.9446 | 94.46% |
| OATP1B3 inhibitior | + | 0.9518 | 95.18% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8878 | 88.78% |
| P-glycoprotein inhibitior | - | 0.9519 | 95.19% |
| P-glycoprotein substrate | - | 0.9914 | 99.14% |
| CYP3A4 substrate | - | 0.6960 | 69.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7867 | 78.67% |
| CYP3A4 inhibition | - | 0.9291 | 92.91% |
| CYP2C9 inhibition | - | 0.8811 | 88.11% |
| CYP2C19 inhibition | - | 0.8053 | 80.53% |
| CYP2D6 inhibition | - | 0.9434 | 94.34% |
| CYP1A2 inhibition | - | 0.8286 | 82.86% |
| CYP2C8 inhibition | - | 0.9642 | 96.42% |
| CYP inhibitory promiscuity | - | 0.8612 | 86.12% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Danger | 0.5277 | 52.77% |
| Eye corrosion | - | 0.9157 | 91.57% |
| Eye irritation | - | 0.5239 | 52.39% |
| Skin irritation | - | 0.5323 | 53.23% |
| Skin corrosion | - | 0.7127 | 71.27% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6129 | 61.29% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.6973 | 69.73% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7274 | 72.74% |
| Acute Oral Toxicity (c) | II | 0.3931 | 39.31% |
| Estrogen receptor binding | - | 0.7684 | 76.84% |
| Androgen receptor binding | - | 0.6141 | 61.41% |
| Thyroid receptor binding | + | 0.5961 | 59.61% |
| Glucocorticoid receptor binding | - | 0.7162 | 71.62% |
| Aromatase binding | + | 0.5518 | 55.18% |
| PPAR gamma | - | 0.5834 | 58.34% |
| Honey bee toxicity | - | 0.8207 | 82.07% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.9586 | 95.86% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.28% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.18% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.32% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.00% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.45% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11127133 |
| LOTUS | LTS0033817 |
| wikiData | Q104944610 |