Imperatorin

Basic Info

FADB-China IDC0250
Substance NameCoumarins
Substance Chinese Name香豆素类
Molecular NameImperatorin
Molecular Chinese Name欧前胡内酯
2D StructureNo image
CAS Number482-44-0
PubChem CID10212
FormulaC16H14O4
IUPAC Name9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
InChI KeyOLOOJGVNMBJLLR-UHFFFAOYSA-N
InChIInChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3
Canonical SMILES

CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C

Isomeric SMILES

CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C

CFM-ID 3.0URL Link
Related linksProcessing, Dining
Addition PurposesImprove flavor
Molecular Synonyms
        
            IMPERATORIN
        
            482-44-0
        
            Ammidin
        
            Marmelosin
        
            Pentosalen
        
            8-Isoamylenoxypsoralen
        
            8-Isopentenyloxypsoralene
        
            Marmelide
        
            NSC 402949
        
            9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight270.28
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Complexity436
Monoisotopic Mass270.08920893
Exact Mass270.08920893
XLogP3.4
Formal Charge0
Heavy Atom Count20
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.8298
Human Intestinal AbsorptionHIA+0.9962
Caco-2 PermeabilityCaco2-0.5187
P-glycoprotein SubstrateSubstrate0.6670
P-glycoprotein InhibitorInhibitor0.8783
Inhibitor0.7308
Renal Organic Cation TransporterNon-inhibitor0.7391
Distribution
Subcellular localizationMitochondria0.7743
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8374
CYP450 2D6 SubstrateNon-substrate0.8840
CYP450 3A4 SubstrateSubstrate0.5656
CYP450 1A2 InhibitorInhibitor0.8503
CYP450 2C9 InhibitorInhibitor0.7199
CYP450 2D6 InhibitorInhibitor0.7115
CYP450 2C19 InhibitorInhibitor0.8977
CYP450 3A4 InhibitorInhibitor0.7497
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.9360
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9522
Non-inhibitor0.8890
AMES ToxicityAMES toxic0.9107
CarcinogensNon-carcinogens0.9385
Fish ToxicityHigh FHMT0.9951
Tetrahymena Pyriformis ToxicityHigh TPT0.9919
Honey Bee ToxicityHigh HBT0.8870
BiodegradationNot ready biodegradable0.7509
Acute Oral ToxicityIII0.6516
Carcinogenicity (Three-class)Non-required0.5712

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.1536LogS
Caco-2 Permeability0.8364LogPapp, cm/s
Rat Acute Toxicity2.7972LD50, mol/kg
Fish Toxicity-1.4952pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6404pIGC50, ug/L

Related Foods

FADB-China ID F0092
Food Image No Pictures
Food Name Drinks
Food Chinese Name 饮料
Food Type Processed food
References None

Potential Illegal Additives

ID Structure Name Source PubChem Link


No Image

Heratomin		 

ToxinDB, T3DB

Link

References

TitleDOI/PubMed/ISSN