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Hyalopyrone

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 1a9d7a79-1f47-4c14-a712-07611f2c10e3
Taxonomy Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
IUPAC Name 2-butan-2-yl-6-(2-hydroxypropyl)-3-methylpyran-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C13H20O3/c1-5-8(2)13-10(4)12(15)7-11(16-13)6-9(3)14/h7-9,14H,5-6H2,1-4H3
InChI Key KZLVNRCVVWMOEH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C13H20O3
Molecular Weight 224.30 g/mol
Exact Mass 224.14124450 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.39
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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CHEMBL455250

2D Structure

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2D Structure of Hyalopyrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9926 99.26%
Caco-2 + 0.8829 88.29%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7859 78.59%
OATP2B1 inhibitior - 0.8564 85.64%
OATP1B1 inhibitior + 0.8825 88.25%
OATP1B3 inhibitior + 0.9676 96.76%
MATE1 inhibitior - 0.6600 66.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.8232 82.32%
P-glycoprotein inhibitior - 0.9065 90.65%
P-glycoprotein substrate - 0.8972 89.72%
CYP3A4 substrate - 0.6401 64.01%
CYP2C9 substrate - 0.5995 59.95%
CYP2D6 substrate - 0.8059 80.59%
CYP3A4 inhibition - 0.9393 93.93%
CYP2C9 inhibition - 0.8861 88.61%
CYP2C19 inhibition - 0.6858 68.58%
CYP2D6 inhibition - 0.9259 92.59%
CYP1A2 inhibition - 0.5051 50.51%
CYP2C8 inhibition - 0.9438 94.38%
CYP inhibitory promiscuity - 0.8665 86.65%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8113 81.13%
Carcinogenicity (trinary) Non-required 0.6632 66.32%
Eye corrosion - 0.9238 92.38%
Eye irritation - 0.9389 93.89%
Skin irritation - 0.6245 62.45%
Skin corrosion - 0.9107 91.07%
Ames mutagenesis - 0.6915 69.15%
Human Ether-a-go-go-Related Gene inhibition - 0.4492 44.92%
Micronuclear - 0.6223 62.23%
Hepatotoxicity - 0.5217 52.17%
skin sensitisation + 0.6430 64.30%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity - 0.7375 73.75%
Nephrotoxicity - 0.8563 85.63%
Acute Oral Toxicity (c) III 0.7353 73.53%
Estrogen receptor binding - 0.7783 77.83%
Androgen receptor binding - 0.5656 56.56%
Thyroid receptor binding - 0.5577 55.77%
Glucocorticoid receptor binding - 0.7873 78.73%
Aromatase binding - 0.7959 79.59%
PPAR gamma - 0.7002 70.02%
Honey bee toxicity - 0.9664 96.64%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.8500 85.00%
Fish aquatic toxicity + 0.6961 69.61%

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 97.50% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 92.58% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.64% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.38% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.22% 85.14%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 84.89% 93.65%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.45% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.40% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.00% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.15% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.13% 96.95%

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.
There are no matching plants.

Cross-Links

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PubChem 15238140
LOTUS LTS0024259
wikiData Q104403283