Daphnetin

Basic Info

FADB-China IDC0243
Substance NameCoumarins
Substance Chinese Name香豆素类
Molecular NameDaphnetin
Molecular Chinese Name瑞香内酯
2D StructureNo image
CAS Number486-35-1
PubChem CID5280569
FormulaC9H6O4
IUPAC Name7,8-dihydroxychromen-2-one
InChI KeyATEFPOUAMCWAQS-UHFFFAOYSA-N
InChIInChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H
Canonical SMILES

C1=CC(=C(C2=C1C=CC(=O)O2)O)O

Isomeric SMILES

C1=CC(=C(C2=C1C=CC(=O)O2)O)O

CFM-ID 3.0URL Link
Related linksProcessing, Dining
Addition PurposesImprove flavor
Molecular Synonyms
        
            Daphnetin
        
            7,8-Dihydroxycoumarin
        
            486-35-1
        
            Daphnetol
        
            7,8-Dihydroxy-2H-chromen-2-one
        
            7,8-dihydroxychromen-2-one
        
            7,8-DIHYDROXY-2H-BENZOPYRAN-2-ONE
        
            UNII-XC84571RD2
        
            2H-1-Benzopyran-2-one, 7,8-dihydroxy-
        
            7,8-Dihydroxy-2H-1-benzopyran-2-one
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight178.14
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Complexity248
Monoisotopic Mass178.026608672
Exact Mass178.026608672
XLogP1.2
Formal Charge0
Heavy Atom Count13
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+0.5705
Human Intestinal AbsorptionHIA+0.8472
Caco-2 PermeabilityCaco2-0.7378
P-glycoprotein SubstrateSubstrate0.5369
P-glycoprotein InhibitorNon-inhibitor0.9437
Non-inhibitor0.9657
Renal Organic Cation TransporterNon-inhibitor0.9194
Distribution
Subcellular localizationMitochondria0.6897
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8119
CYP450 2D6 SubstrateNon-substrate0.9111
CYP450 3A4 SubstrateNon-substrate0.6915
CYP450 1A2 InhibitorInhibitor0.7367
CYP450 2C9 InhibitorNon-inhibitor0.8076
CYP450 2D6 InhibitorNon-inhibitor0.9467
CYP450 2C19 InhibitorNon-inhibitor0.9208
CYP450 3A4 InhibitorNon-inhibitor0.8800
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8757
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9736
Non-inhibitor0.8978
AMES ToxicityNon AMES toxic0.8599
CarcinogensNon-carcinogens0.9569
Fish ToxicityHigh FHMT0.9476
Tetrahymena Pyriformis ToxicityHigh TPT0.9710
Honey Bee ToxicityHigh HBT0.6589
BiodegradationNot ready biodegradable0.6562
Acute Oral ToxicityII0.5589
Carcinogenicity (Three-class)Non-required0.6214

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.8466LogS
Caco-2 Permeability0.1935LogPapp, cm/s
Rat Acute Toxicity2.6538LD50, mol/kg
Fish Toxicity0.5254pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2151pIGC50, 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