2-crotonyloxymethyl-(4R,5R,6R)-4,5,6-trihydroxycyclohex-2-enone
| Internal ID | a70c0362-82a3-44fb-9eb5-b9690f4f057a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | [(3R,4R,5R)-3,4,5-trihydroxy-6-oxocyclohexen-1-yl]methyl (E)-but-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O6/c1-2-3-8(13)17-5-6-4-7(12)10(15)11(16)9(6)14/h2-4,7,10-12,15-16H,5H2,1H3/b3-2+/t7-,10-,11+/m1/s1 |
| InChI Key | PSJQCAMBOYBQEU-KHSNLZPESA-N |
| Popularity | 18 references in papers |
| Molecular Formula | C11H14O6 |
| Molecular Weight | 242.22 g/mol |
| Exact Mass | 242.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -1.30 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 2-Crotonyloxymethyl-(4R,5R,6R)-4,5,6-trihydroxycyclohex-2-enone |
| Glyoxalase-I inhibitor |
| [(3R,4R,5R)-3,4,5-trihydroxy-6-oxocyclohexen-1-yl]methyl (E)-but-2-enoate |
| 2-Crotonyloxymethyl-4R,5R,6R-4,5,6-trihydroxycyclohex-2-enone |
| CHEMBL361592 |
| SCHEMBL11777173 |
| SCHEMBL11777188 |
| 2-Cyclohexen-1-one, 2-(hydroxymethyl)-4R,5R,6R-trihydroxy-, 2-ester with (E)-crotonic acid |
| 2-crotonyloxymethyl-(4r,5r,6r)-4,5,6-trihydroxy-2-cyclohexenone |
| 2-crotonyloxymethyl-(4r,5r,6r)-4,5,6-trihydroxycyclohex- 2-enone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6342 | 63.42% |
| Caco-2 | - | 0.8603 | 86.03% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8701 | 87.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8871 | 88.71% |
| OATP1B3 inhibitior | + | 0.9608 | 96.08% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9088 | 90.88% |
| BSEP inhibitior | - | 0.9082 | 90.82% |
| P-glycoprotein inhibitior | - | 0.9827 | 98.27% |
| P-glycoprotein substrate | - | 0.9343 | 93.43% |
| CYP3A4 substrate | + | 0.5088 | 50.88% |
| CYP2C9 substrate | - | 0.8067 | 80.67% |
| CYP2D6 substrate | - | 0.8965 | 89.65% |
| CYP3A4 inhibition | - | 0.9613 | 96.13% |
| CYP2C9 inhibition | - | 0.6203 | 62.03% |
| CYP2C19 inhibition | - | 0.8767 | 87.67% |
| CYP2D6 inhibition | - | 0.8309 | 83.09% |
| CYP1A2 inhibition | - | 0.8118 | 81.18% |
| CYP2C8 inhibition | - | 0.8516 | 85.16% |
| CYP inhibitory promiscuity | - | 0.8530 | 85.30% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8176 | 81.76% |
| Carcinogenicity (trinary) | Non-required | 0.7416 | 74.16% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.7990 | 79.90% |
| Skin irritation | - | 0.6696 | 66.96% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7604 | 76.04% |
| Micronuclear | + | 0.5274 | 52.74% |
| Hepatotoxicity | - | 0.5574 | 55.74% |
| skin sensitisation | - | 0.7096 | 70.96% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5419 | 54.19% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5851 | 58.51% |
| Acute Oral Toxicity (c) | III | 0.5839 | 58.39% |
| Estrogen receptor binding | - | 0.6618 | 66.18% |
| Androgen receptor binding | - | 0.6775 | 67.75% |
| Thyroid receptor binding | - | 0.8409 | 84.09% |
| Glucocorticoid receptor binding | - | 0.6818 | 68.18% |
| Aromatase binding | - | 0.6143 | 61.43% |
| PPAR gamma | - | 0.6382 | 63.82% |
| Honey bee toxicity | - | 0.8622 | 86.22% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9267 | 92.67% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.52% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.33% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.33% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.17% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.96% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.50% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6438556 |
| LOTUS | LTS0029926 |
| wikiData | Q105214217 |