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Penstyrylpyrone

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 348e86dc-7daa-438e-98c3-3799c82d425c
Taxonomy Phenylpropanoids and polyketides > Kavalactones
IUPAC Name 4-methoxy-3-methyl-6-[(E)-2-phenylethenyl]pyran-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H14O3/c1-11-14(17-2)10-13(18-15(11)16)9-8-12-6-4-3-5-7-12/h3-10H,1-2H3/b9-8+
InChI Key ALTYBKZUBTXQOK-CMDGGOBGSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C15H14O3
Molecular Weight 242.27 g/mol
Exact Mass 242.094294304 g/mol
Topological Polar Surface Area (TPSA) 35.50 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.13
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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CHEMBL4062158

2D Structure

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2D Structure of Penstyrylpyrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9936 99.36%
Caco-2 + 0.8652 86.52%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.7143 71.43%
Subcellular localzation Mitochondria 0.8401 84.01%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9202 92.02%
OATP1B3 inhibitior + 0.9902 99.02%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.4752 47.52%
P-glycoprotein inhibitior + 0.6207 62.07%
P-glycoprotein substrate - 0.9395 93.95%
CYP3A4 substrate - 0.5681 56.81%
CYP2C9 substrate - 0.6203 62.03%
CYP2D6 substrate - 0.8701 87.01%
CYP3A4 inhibition - 0.7783 77.83%
CYP2C9 inhibition - 0.7666 76.66%
CYP2C19 inhibition + 0.8784 87.84%
CYP2D6 inhibition - 0.9277 92.77%
CYP1A2 inhibition + 0.8805 88.05%
CYP2C8 inhibition + 0.5120 51.20%
CYP inhibitory promiscuity + 0.8610 86.10%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8841 88.41%
Carcinogenicity (trinary) Non-required 0.5425 54.25%
Eye corrosion - 0.8961 89.61%
Eye irritation - 0.7118 71.18%
Skin irritation - 0.6242 62.42%
Skin corrosion - 0.9823 98.23%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3734 37.34%
Micronuclear + 0.6959 69.59%
Hepatotoxicity + 0.6033 60.33%
skin sensitisation - 0.8873 88.73%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.7125 71.25%
Nephrotoxicity - 0.7384 73.84%
Acute Oral Toxicity (c) III 0.6089 60.89%
Estrogen receptor binding + 0.8954 89.54%
Androgen receptor binding + 0.7373 73.73%
Thyroid receptor binding - 0.5202 52.02%
Glucocorticoid receptor binding - 0.4632 46.32%
Aromatase binding + 0.8633 86.33%
PPAR gamma + 0.5389 53.89%
Honey bee toxicity - 0.8711 87.11%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9734 97.34%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.08% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.89% 86.33%
CHEMBL2039 P27338 Monoamine oxidase B 96.30% 92.51%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.52% 96.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.59% 91.11%
CHEMBL2581 P07339 Cathepsin D 89.32% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.97% 93.99%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.77% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 82.50% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.88% 89.00%
CHEMBL2535 P11166 Glucose transporter 80.02% 98.75%

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 132602092
LOTUS LTS0037874
wikiData Q75068060