(Z)-2-(1,5-dihydroxypent-2-en-2-yl)-3-(hydroxymethyl)cyclopent-2-enone
| Internal ID | c5eef193-d428-4036-a8e3-8c8c0ba5edba |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | 2-[(Z)-1,5-dihydroxypent-2-en-2-yl]-3-(hydroxymethyl)cyclopent-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H16O4/c12-5-1-2-8(6-13)11-9(7-14)3-4-10(11)15/h2,12-14H,1,3-7H2/b8-2+ |
| InChI Key | NMWGOHLLSLYEQD-KRXBUXKQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H16O4 |
| Molecular Weight | 212.24 g/mol |
| Exact Mass | 212.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -0.06 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9541 | 95.41% |
| Caco-2 | + | 0.5093 | 50.93% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8640 | 86.40% |
| OATP2B1 inhibitior | - | 0.8519 | 85.19% |
| OATP1B1 inhibitior | + | 0.9312 | 93.12% |
| OATP1B3 inhibitior | + | 0.9574 | 95.74% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6320 | 63.20% |
| BSEP inhibitior | - | 0.8593 | 85.93% |
| P-glycoprotein inhibitior | - | 0.9528 | 95.28% |
| P-glycoprotein substrate | - | 0.9391 | 93.91% |
| CYP3A4 substrate | - | 0.6062 | 60.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8418 | 84.18% |
| CYP3A4 inhibition | - | 0.9522 | 95.22% |
| CYP2C9 inhibition | - | 0.9153 | 91.53% |
| CYP2C19 inhibition | - | 0.8561 | 85.61% |
| CYP2D6 inhibition | - | 0.8885 | 88.85% |
| CYP1A2 inhibition | - | 0.8763 | 87.63% |
| CYP2C8 inhibition | - | 0.9500 | 95.00% |
| CYP inhibitory promiscuity | - | 0.9320 | 93.20% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9228 | 92.28% |
| Carcinogenicity (trinary) | Non-required | 0.7147 | 71.47% |
| Eye corrosion | - | 0.9550 | 95.50% |
| Eye irritation | + | 0.9940 | 99.40% |
| Skin irritation | - | 0.7633 | 76.33% |
| Skin corrosion | - | 0.9689 | 96.89% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7520 | 75.20% |
| Micronuclear | - | 0.8941 | 89.41% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7504 | 75.04% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5646 | 56.46% |
| Acute Oral Toxicity (c) | III | 0.7906 | 79.06% |
| Estrogen receptor binding | - | 0.9007 | 90.07% |
| Androgen receptor binding | - | 0.7622 | 76.22% |
| Thyroid receptor binding | - | 0.7362 | 73.62% |
| Glucocorticoid receptor binding | - | 0.7323 | 73.23% |
| Aromatase binding | - | 0.9103 | 91.03% |
| PPAR gamma | - | 0.6248 | 62.48% |
| Honey bee toxicity | - | 0.9061 | 90.61% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.3961 | 39.61% |
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 | 92.37% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.96% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.29% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139588570 |
| LOTUS | LTS0006214 |
| wikiData | Q105181996 |