Quouwqglkhxesx-cltkardfsa-

Details

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Internal ID a3bb3e53-86ec-4df0-b8ff-2b11e452c7ae
Taxonomy Organoheterocyclic compounds > Pyrans
IUPAC Name (4E)-1-hydroxy-4-propylidene-6,7-dihydro-1H-cyclopenta[c]pyran-5-one
SMILES (Canonical) CCC=C1COC(C2=C1C(=O)CC2)O
SMILES (Isomeric) CC/C=C\1/COC(C2=C1C(=O)CC2)O
InChI InChI=1S/C11H14O3/c1-2-3-7-6-14-11(13)8-4-5-9(12)10(7)8/h3,11,13H,2,4-6H2,1H3/b7-3-
InChI Key QUOUWQGLKHXESX-CLTKARDFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C11H14O3
Molecular Weight 194.23 g/mol
Exact Mass 194.094294304 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP -0.20
Atomic LogP (AlogP) 1.33
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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InChI=1/C11H14O3/c1-2-3-7-6-14-11(13)8-4-5-9(12)10(7)8/h3,11,13H,2,4-6H2,1H3/b7-3-

2D Structure

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2D Structure of Quouwqglkhxesx-cltkardfsa-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9942 99.42%
Caco-2 + 0.7657 76.57%
Blood Brain Barrier - 0.5892 58.92%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7330 73.30%
OATP2B1 inhibitior - 0.8510 85.10%
OATP1B1 inhibitior + 0.9178 91.78%
OATP1B3 inhibitior + 0.9698 96.98%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6320 63.20%
BSEP inhibitior - 0.8883 88.83%
P-glycoprotein inhibitior - 0.9601 96.01%
P-glycoprotein substrate - 0.9288 92.88%
CYP3A4 substrate - 0.5252 52.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8634 86.34%
CYP3A4 inhibition - 0.9089 90.89%
CYP2C9 inhibition - 0.8626 86.26%
CYP2C19 inhibition - 0.6504 65.04%
CYP2D6 inhibition - 0.8917 89.17%
CYP1A2 inhibition - 0.6143 61.43%
CYP2C8 inhibition - 0.9459 94.59%
CYP inhibitory promiscuity - 0.7931 79.31%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6457 64.57%
Eye corrosion - 0.9489 94.89%
Eye irritation - 0.5134 51.34%
Skin irritation - 0.7652 76.52%
Skin corrosion - 0.9529 95.29%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6799 67.99%
Micronuclear - 0.8700 87.00%
Hepatotoxicity + 0.6033 60.33%
skin sensitisation - 0.6825 68.25%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7126 71.26%
Acute Oral Toxicity (c) III 0.5889 58.89%
Estrogen receptor binding - 0.8414 84.14%
Androgen receptor binding - 0.7091 70.91%
Thyroid receptor binding - 0.6287 62.87%
Glucocorticoid receptor binding - 0.7969 79.69%
Aromatase binding - 0.9557 95.57%
PPAR gamma - 0.6085 60.85%
Honey bee toxicity - 0.9182 91.82%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity + 0.8369 83.69%

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
CHEMBL226 P30542 Adenosine A1 receptor 93.29% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.83% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.84% 95.56%
CHEMBL2581 P07339 Cathepsin D 88.40% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.42% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.84% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 84.18% 98.59%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.13% 90.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 21674206
LOTUS LTS0041651
wikiData Q105228319