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Fusarpyrone B

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 e7780676-8ba5-44b8-8fb5-ec9bf9703b51
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
IUPAC Name 6-acetyl-3-(hydroxymethyl)pyran-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C8H8O4/c1-5(10)7-3-2-6(4-9)8(11)12-7/h2-3,9H,4H2,1H3
InChI Key XDVHNDSJLILZDR-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C8H8O4
Molecular Weight 168.15 g/mol
Exact Mass 168.04225873 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 0.40
Atomic LogP (AlogP) 0.33
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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6-acetyl-3-(hydroxymethyl)pyran-2-one
RefChem:141950
CHEBI:189361

2D Structure

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2D Structure of Fusarpyrone B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8890 88.90%
Caco-2 + 0.6474 64.74%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8337 83.37%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9363 93.63%
OATP1B3 inhibitior + 0.9585 95.85%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9285 92.85%
P-glycoprotein inhibitior - 0.9651 96.51%
P-glycoprotein substrate - 0.9450 94.50%
CYP3A4 substrate - 0.6350 63.50%
CYP2C9 substrate - 0.6095 60.95%
CYP2D6 substrate - 0.8714 87.14%
CYP3A4 inhibition - 0.9228 92.28%
CYP2C9 inhibition - 0.9117 91.17%
CYP2C19 inhibition - 0.9515 95.15%
CYP2D6 inhibition - 0.9801 98.01%
CYP1A2 inhibition - 0.9353 93.53%
CYP2C8 inhibition - 0.9571 95.71%
CYP inhibitory promiscuity - 0.9326 93.26%
UGT catelyzed + 0.6362 63.62%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.7624 76.24%
Eye corrosion - 0.9266 92.66%
Eye irritation + 0.8134 81.34%
Skin irritation - 0.5124 51.24%
Skin corrosion - 0.9000 90.00%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8673 86.73%
Micronuclear + 0.5614 56.14%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.7370 73.70%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.7448 74.48%
Acute Oral Toxicity (c) III 0.5542 55.42%
Estrogen receptor binding - 0.9239 92.39%
Androgen receptor binding - 0.7955 79.55%
Thyroid receptor binding - 0.8686 86.86%
Glucocorticoid receptor binding - 0.8732 87.32%
Aromatase binding - 0.7553 75.53%
PPAR gamma - 0.8259 82.59%
Honey bee toxicity - 0.9389 93.89%
Biodegradation + 0.6500 65.00%
Crustacea aquatic toxicity - 0.8000 80.00%
Fish aquatic toxicity + 0.6478 64.78%

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 96.18% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.51% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 87.92% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.08% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.80% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.33% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.69% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.17% 99.17%

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 102442335
LOTUS LTS0008273
wikiData Q77370176