4-Hydroxy-3-prop-1-enylcyclopent-2-en-1-one
| Internal ID | 802db7a9-4cd5-4b3b-a671-a053b1310c6a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 4-hydroxy-3-prop-1-enylcyclopent-2-en-1-one |
| SMILES (Canonical) | CC=CC1=CC(=O)CC1O |
| SMILES (Isomeric) | CC=CC1=CC(=O)CC1O |
| InChI | InChI=1S/C8H10O2/c1-2-3-6-4-7(9)5-8(6)10/h2-4,8,10H,5H2,1H3 |
| InChI Key | CMDMLKOYBMVUPY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H10O2 |
| Molecular Weight | 138.16 g/mol |
| Exact Mass | 138.068079557 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.82 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8106 | 81.06% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6961 | 69.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9145 | 91.45% |
| OATP1B3 inhibitior | + | 0.9744 | 97.44% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9579 | 95.79% |
| P-glycoprotein inhibitior | - | 0.9900 | 99.00% |
| P-glycoprotein substrate | - | 0.8975 | 89.75% |
| CYP3A4 substrate | - | 0.6438 | 64.38% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8587 | 85.87% |
| CYP3A4 inhibition | - | 0.9627 | 96.27% |
| CYP2C9 inhibition | - | 0.9698 | 96.98% |
| CYP2C19 inhibition | - | 0.8717 | 87.17% |
| CYP2D6 inhibition | - | 0.9545 | 95.45% |
| CYP1A2 inhibition | - | 0.8778 | 87.78% |
| CYP2C8 inhibition | - | 0.9871 | 98.71% |
| CYP inhibitory promiscuity | - | 0.8874 | 88.74% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7228 | 72.28% |
| Carcinogenicity (trinary) | Non-required | 0.5497 | 54.97% |
| Eye corrosion | + | 0.5264 | 52.64% |
| Eye irritation | + | 0.9419 | 94.19% |
| Skin irritation | + | 0.7517 | 75.17% |
| Skin corrosion | - | 0.5990 | 59.90% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7481 | 74.81% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.6104 | 61.04% |
| skin sensitisation | + | 0.6863 | 68.63% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4890 | 48.90% |
| Acute Oral Toxicity (c) | III | 0.7069 | 70.69% |
| Estrogen receptor binding | - | 0.9402 | 94.02% |
| Androgen receptor binding | - | 0.7907 | 79.07% |
| Thyroid receptor binding | - | 0.8325 | 83.25% |
| Glucocorticoid receptor binding | - | 0.8102 | 81.02% |
| Aromatase binding | - | 0.9098 | 90.98% |
| PPAR gamma | - | 0.8684 | 86.84% |
| Honey bee toxicity | - | 0.9006 | 90.06% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.6704 | 67.04% |
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 | 91.77% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.68% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.89% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.34% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.81% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.48% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163065309 |
| LOTUS | LTS0272949 |
| wikiData | Q103817859 |