3-Ethyl-2-hydroxy-2-cyclopenten-1-one

Details

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Internal ID 1d301166-2199-44af-b670-1e92ccf67cec
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
IUPAC Name 3-ethyl-2-hydroxycyclopent-2-en-1-one
SMILES (Canonical) CCC1=C(C(=O)CC1)O
SMILES (Isomeric) CCC1=C(C(=O)CC1)O
InChI InChI=1S/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h9H,2-4H2,1H3
InChI Key JHWFWLUAUPZUCP-UHFFFAOYSA-N
Popularity 20 references in papers

Physical and Chemical Properties

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Molecular Formula C7H10O2
Molecular Weight 126.15 g/mol
Exact Mass 126.068079557 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 0.70
Atomic LogP (AlogP) 1.57
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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3-ETHYL-2-HYDROXY-2-CYCLOPENTEN-1-ONE
3-Ethyl-2-hydroxycyclopent-2-en-1-one
2-Cyclopenten-1-one, 3-ethyl-2-hydroxy-
3-Ethyl-2-hydroxycyclopent-2-enone
2-Hydroxy-3-ethyl-2-cyclopenten-1-one
FEMA No. 3152
3-Ethyl-2-cyclopenten-2-ol-1-one
3-Ethyl-2-hydroxy-2-cyclopentenone
3-ETHYL-1,2-CYCLOPENTANEDIONE
2-Hydroxy-3-ethyl-2-cyclopentene-1-one
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 3-Ethyl-2-hydroxy-2-cyclopenten-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9961 99.61%
Caco-2 + 0.7570 75.70%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.7667 76.67%
OATP2B1 inhibitior - 0.8396 83.96%
OATP1B1 inhibitior + 0.9453 94.53%
OATP1B3 inhibitior + 0.9481 94.81%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7070 70.70%
BSEP inhibitior - 0.9251 92.51%
P-glycoprotein inhibitior - 0.9806 98.06%
P-glycoprotein substrate - 0.9638 96.38%
CYP3A4 substrate - 0.7074 70.74%
CYP2C9 substrate - 0.8062 80.62%
CYP2D6 substrate - 0.8487 84.87%
CYP3A4 inhibition - 0.9309 93.09%
CYP2C9 inhibition - 0.9114 91.14%
CYP2C19 inhibition - 0.8309 83.09%
CYP2D6 inhibition - 0.8777 87.77%
CYP1A2 inhibition - 0.7578 75.78%
CYP2C8 inhibition - 0.9866 98.66%
CYP inhibitory promiscuity - 0.7569 75.69%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5909 59.09%
Eye corrosion - 0.8964 89.64%
Eye irritation + 0.9488 94.88%
Skin irritation + 0.6202 62.02%
Skin corrosion - 0.9170 91.70%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7479 74.79%
Micronuclear - 0.9300 93.00%
Hepatotoxicity + 0.7533 75.33%
skin sensitisation + 0.6469 64.69%
Respiratory toxicity - 0.7111 71.11%
Reproductive toxicity + 0.6275 62.75%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.5754 57.54%
Acute Oral Toxicity (c) III 0.5676 56.76%
Estrogen receptor binding - 0.9367 93.67%
Androgen receptor binding - 0.8126 81.26%
Thyroid receptor binding - 0.8798 87.98%
Glucocorticoid receptor binding - 0.8703 87.03%
Aromatase binding - 0.8953 89.53%
PPAR gamma - 0.7332 73.32%
Honey bee toxicity - 0.9775 97.75%
Biodegradation + 0.8250 82.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.9133 91.33%

Targets

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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 92.54% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.63% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.49% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.38% 95.56%

Plants that contains it

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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.
Panax ginseng

Cross-Links

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PubChem 62752
NPASS NPC121055
LOTUS LTS0005037
wikiData Q27293841