Isobergapten

Basic Info

FADB-China IDC0256
Substance NameCoumarins
Substance Chinese Name香豆素类
Molecular NameIsobergapten
Molecular Chinese Name异香柑内酯
2D StructureNo image
CAS Number482-48-4
PubChem CID68082
FormulaC12H8O4
IUPAC Name5-methoxyfuro[2,3-h]chromen-2-one
InChI KeyAJSPSRWWZBBIOR-UHFFFAOYSA-N
InChIInChI=1S/C12H8O4/c1-14-9-6-10-8(4-5-15-10)12-7(9)2-3-11(13)16-12/h2-6H,1H3
Canonical SMILES

COC1=C2C=CC(=O)OC2=C3C=COC3=C1

Isomeric SMILES

COC1=C2C=CC(=O)OC2=C3C=COC3=C1

CFM-ID 3.0URL Link
Related linksProcessing, Dining
Addition PurposesImprove flavor
Molecular Synonyms
        
            Isobergapten
        
            482-48-4
        
            Isobergaptene
        
            UNII-27X3V737WH
        
            2H-Furo[2,3-h]-1-benzopyran-2-one, 5-methoxy-
        
            CHEBI:81487
        
            27X3V737WH
        
            5-methoxyfuro[2,3-h]chromen-2-one
        
            2H-Furo(2,3-h)-1-benzopyran-2-one, 5-methoxy-
        
            5-Methoxy-2H-furo[2,3-H]chromen-2-one
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight216.19
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Complexity325
Monoisotopic Mass216.042258736
Exact Mass216.042258736
XLogP2
Formal Charge0
Heavy Atom Count16
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+0.9254
Human Intestinal AbsorptionHIA+0.9933
Caco-2 PermeabilityCaco2+0.6835
P-glycoprotein SubstrateNon-substrate0.5685
P-glycoprotein InhibitorNon-inhibitor0.6457
Non-inhibitor0.6475
Renal Organic Cation TransporterNon-inhibitor0.8026
Distribution
Subcellular localizationMitochondria0.6414
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7803
CYP450 2D6 SubstrateNon-substrate0.9085
CYP450 3A4 SubstrateNon-substrate0.6413
CYP450 1A2 InhibitorInhibitor0.9774
CYP450 2C9 InhibitorInhibitor0.8257
CYP450 2D6 InhibitorInhibitor0.8931
CYP450 2C19 InhibitorInhibitor0.9296
CYP450 3A4 InhibitorInhibitor0.7959
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7435
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9144
Non-inhibitor0.9676
AMES ToxicityAMES toxic0.9107
CarcinogensNon-carcinogens0.9517
Fish ToxicityHigh FHMT0.9404
Tetrahymena Pyriformis ToxicityHigh TPT0.9852
Honey Bee ToxicityHigh HBT0.8462
BiodegradationNot ready biodegradable0.6650
Acute Oral ToxicityIII0.5714
Carcinogenicity (Three-class)Warning0.4707

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.5245LogS
Caco-2 Permeability0.9033LogPapp, cm/s
Rat Acute Toxicity2.2791LD50, mol/kg
Fish Toxicity-0.2970pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7820pIGC50, 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

References

TitleDOI/PubMed/ISSN