3-(1-Hydroxyethyl)cyclopent-2-enone
| Internal ID | 957fb13f-7ec7-4b39-8a09-70bbf4e0a01c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 3-(1-hydroxyethyl)cyclopent-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H10O2/c1-5(8)6-2-3-7(9)4-6/h4-5,8H,2-3H2,1H3 |
| InChI Key | YYSLYKYKAWEKGZ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C7H10O2 |
| Molecular Weight | 126.15 g/mol |
| Exact Mass | 126.068079557 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 0.66 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.7073 | 70.73% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7212 | 72.12% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.9482 | 94.82% |
| OATP1B3 inhibitior | + | 0.9489 | 94.89% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9392 | 93.92% |
| P-glycoprotein inhibitior | - | 0.9832 | 98.32% |
| P-glycoprotein substrate | - | 0.9750 | 97.50% |
| CYP3A4 substrate | - | 0.7117 | 71.17% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.8454 | 84.54% |
| CYP3A4 inhibition | - | 0.9270 | 92.70% |
| CYP2C9 inhibition | - | 0.9121 | 91.21% |
| CYP2C19 inhibition | - | 0.8623 | 86.23% |
| CYP2D6 inhibition | - | 0.9105 | 91.05% |
| CYP1A2 inhibition | - | 0.7361 | 73.61% |
| CYP2C8 inhibition | - | 0.9964 | 99.64% |
| CYP inhibitory promiscuity | - | 0.8712 | 87.12% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8528 | 85.28% |
| Carcinogenicity (trinary) | Non-required | 0.5417 | 54.17% |
| Eye corrosion | - | 0.5919 | 59.19% |
| Eye irritation | + | 0.9308 | 93.08% |
| Skin irritation | + | 0.7614 | 76.14% |
| Skin corrosion | - | 0.6627 | 66.27% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8155 | 81.55% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5211 | 52.11% |
| skin sensitisation | + | 0.6148 | 61.48% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6950 | 69.50% |
| Acute Oral Toxicity (c) | III | 0.7382 | 73.82% |
| Estrogen receptor binding | - | 0.9375 | 93.75% |
| Androgen receptor binding | - | 0.8116 | 81.16% |
| Thyroid receptor binding | - | 0.9021 | 90.21% |
| Glucocorticoid receptor binding | - | 0.8443 | 84.43% |
| Aromatase binding | - | 0.9471 | 94.71% |
| PPAR gamma | - | 0.7730 | 77.30% |
| Honey bee toxicity | - | 0.9671 | 96.71% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.5666 | 56.66% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.09% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.26% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.52% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.67% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.91% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.68% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.93% | 90.71% |
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 | 21601322 |
| LOTUS | LTS0149284 |
| wikiData | Q104202200 |