4-Ethenyl-3,4-dihydroxycyclopent-2-en-1-one
| Internal ID | bb88d40b-4833-47aa-9bb9-6ccf396dd3eb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 4-ethenyl-3,4-dihydroxycyclopent-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H8O3/c1-2-7(10)4-5(8)3-6(7)9/h2-3,9-10H,1,4H2 |
| InChI Key | TUKPAHKFTVIHJX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C7H8O3 |
| Molecular Weight | 140.14 g/mol |
| Exact Mass | 140.047344113 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | 0.32 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9679 | 96.79% |
| Caco-2 | + | 0.7226 | 72.26% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7423 | 74.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9431 | 94.31% |
| OATP1B3 inhibitior | + | 0.9621 | 96.21% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9338 | 93.38% |
| P-glycoprotein inhibitior | - | 0.9827 | 98.27% |
| P-glycoprotein substrate | - | 0.9815 | 98.15% |
| CYP3A4 substrate | - | 0.6357 | 63.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8562 | 85.62% |
| CYP3A4 inhibition | - | 0.9237 | 92.37% |
| CYP2C9 inhibition | - | 0.9074 | 90.74% |
| CYP2C19 inhibition | - | 0.8400 | 84.00% |
| CYP2D6 inhibition | - | 0.9308 | 93.08% |
| CYP1A2 inhibition | - | 0.8981 | 89.81% |
| CYP2C8 inhibition | - | 0.9638 | 96.38% |
| CYP inhibitory promiscuity | - | 0.9655 | 96.55% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5150 | 51.50% |
| Eye corrosion | - | 0.8976 | 89.76% |
| Eye irritation | + | 0.9899 | 98.99% |
| Skin irritation | + | 0.5522 | 55.22% |
| Skin corrosion | - | 0.6035 | 60.35% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8710 | 87.10% |
| Micronuclear | - | 0.5468 | 54.68% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | + | 0.5287 | 52.87% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5839 | 58.39% |
| Acute Oral Toxicity (c) | III | 0.5896 | 58.96% |
| Estrogen receptor binding | - | 0.8878 | 88.78% |
| Androgen receptor binding | - | 0.6378 | 63.78% |
| Thyroid receptor binding | - | 0.8000 | 80.00% |
| Glucocorticoid receptor binding | - | 0.7756 | 77.56% |
| Aromatase binding | - | 0.8312 | 83.12% |
| PPAR gamma | - | 0.7017 | 70.17% |
| Honey bee toxicity | - | 0.8760 | 87.60% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.3696 | 36.96% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.57% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.22% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.54% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.88% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.30% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.31% | 91.49% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.51% | 83.57% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.31% | 98.95% |
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 | 10510935 |
| LOTUS | LTS0196245 |
| wikiData | Q77502220 |