Beta-zearalenol

Basic Info

FADB-China IDC0348
Substance NameZeranol
Substance Chinese Name玉米赤霉醇
Molecular NameBeta-zearalenol
Molecular Chinese NameΒ-玉米赤霉烯醇
2D StructureNo image
CAS Number71030-11-0
PubChem CID6437352
FormulaC18H24O5
IUPAC Name(4S,8S,12E)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one
InChI KeyFPQFYIAXQDXNOR-PMRAARRBSA-N
InChIInChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14-/m0/s1
Canonical SMILES

CC1CCCC(CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1)O

Isomeric SMILES

C[C@H]1CCC[C@H](CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1)O

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesGrowth-promoting
Molecular Synonyms
        
            Beta-Zearalenol
        
            UNII-35E809PP7O
        
            71030-11-0
        
            CHEMBL372840
        
            CHEBI:35072
        
            35E809PP7O
        
            Beta zearalenol
        
            .beta.-Zearalenol
        
            Beta-trans-Zearalenol
        
            (-)-|A-Zearalenol
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:14

Properties

Property NameProperty Value
Molecular Weight320.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Complexity408
Monoisotopic Mass320.16237387
Exact Mass320.16237387
XLogP4
Formal Charge0
Heavy Atom Count23
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.6232
Human Intestinal AbsorptionHIA+0.9774
Caco-2 PermeabilityCaco2+0.6384
P-glycoprotein SubstrateSubstrate0.7665
P-glycoprotein InhibitorNon-inhibitor0.9861
Non-inhibitor0.9729
Renal Organic Cation TransporterNon-inhibitor0.9107
Distribution
Subcellular localizationMitochondria0.6120
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7044
CYP450 2D6 SubstrateNon-substrate0.8247
CYP450 3A4 SubstrateSubstrate0.5154
CYP450 1A2 InhibitorInhibitor0.7660
CYP450 2C9 InhibitorNon-inhibitor0.8937
CYP450 2D6 InhibitorNon-inhibitor0.9007
CYP450 2C19 InhibitorNon-inhibitor0.7246
CYP450 3A4 InhibitorInhibitor0.7682
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8975
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9040
Non-inhibitor0.8444
AMES ToxicityNon AMES toxic0.8792
CarcinogensNon-carcinogens0.9616
Fish ToxicityHigh FHMT0.9724
Tetrahymena Pyriformis ToxicityHigh TPT0.9973
Honey Bee ToxicityHigh HBT0.7104
BiodegradationReady biodegradable0.5709
Acute Oral ToxicityIII0.3986
Carcinogenicity (Three-class)Non-required0.6604

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.1683LogS
Caco-2 Permeability0.7022LogPapp, cm/s
Rat Acute Toxicity2.1384LD50, mol/kg
Fish Toxicity1.0197pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.0235pIGC50, ug/L

Related Foods

FADB-China ID F0080
Food Image No Pictures
Food Name Milk
Food Chinese Name 牛奶
Food Type Non-processed food
References List of non-edible substances that may be illegally added in food (fourth batch)
FADB-China ID F0070
Food Image No Pictures
Food Name Pork, red meat and liver
Food Chinese Name 猪肉、牛羊肉及肝脏
Food Type Non-processed food
References List of non-edible substances that may be illegally added in food (fourth batch)

References

TitleDOI/PubMed/ISSN
List of non-edible substances that may be illegally added in food (fourth batch)