Inflacoumarin A

Basic Info

FADB-China IDC0268
Substance NameCoumarins
Substance Chinese Name香豆素类
Molecular NameInflacoumarin A
Molecular Chinese Name胀果香豆素甲
2D StructureNo image
CAS NumberNone
PubChem CID5318437
FormulaC20H18O4
IUPAC Name7-hydroxy-4-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-2-one
InChI KeyRNBLSJGPSGNSIN-UHFFFAOYSA-N
InChIInChI=1S/C20H18O4/c1-12(2)3-4-14-9-17-16(13-5-7-15(21)8-6-13)10-20(23)24-19(17)11-18(14)22/h3,5-11,21-22H,4H2,1-2H3
Canonical SMILES

CC(=CCC1=CC2=C(C=C1O)OC(=O)C=C2C3=CC=C(C=C3)O)C

Isomeric SMILES

CC(=CCC1=CC2=C(C=C1O)OC(=O)C=C2C3=CC=C(C=C3)O)C

CFM-ID 3.0URL Link
Related linksProcessing, Dining
Addition PurposesImprove flavor
Molecular Synonyms
        
            AC1NSWUJ
        
            4-(4'-hydroxy-phenyl)-6-prenyl-7-hydroxy-coumarin
        
            7-hydroxy-4-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-2-one
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight322.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Complexity524
Monoisotopic Mass322.12050906
Exact Mass322.12050906
XLogP4.3
Formal Charge0
Heavy Atom Count24
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-0.6960
Human Intestinal AbsorptionHIA+0.9939
Caco-2 PermeabilityCaco2+0.7807
P-glycoprotein SubstrateSubstrate0.7557
P-glycoprotein InhibitorNon-inhibitor0.6824
Non-inhibitor0.6807
Renal Organic Cation TransporterNon-inhibitor0.8941
Distribution
Subcellular localizationMitochondria0.8359
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7921
CYP450 2D6 SubstrateNon-substrate0.8911
CYP450 3A4 SubstrateNon-substrate0.5000
CYP450 1A2 InhibitorInhibitor0.5538
CYP450 2C9 InhibitorInhibitor0.9383
CYP450 2D6 InhibitorNon-inhibitor0.7999
CYP450 2C19 InhibitorInhibitor0.8498
CYP450 3A4 InhibitorNon-inhibitor0.8538
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.8407
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9568
Non-inhibitor0.8971
AMES ToxicityNon AMES toxic0.7927
CarcinogensNon-carcinogens0.9351
Fish ToxicityHigh FHMT0.9975
Tetrahymena Pyriformis ToxicityHigh TPT0.9831
Honey Bee ToxicityHigh HBT0.7999
BiodegradationNot ready biodegradable0.8912
Acute Oral ToxicityIII0.5758
Carcinogenicity (Three-class)Non-required0.6490

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.8483LogS
Caco-2 Permeability0.8954LogPapp, cm/s
Rat Acute Toxicity3.2023LD50, mol/kg
Fish Toxicity-0.4050pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.9808pIGC50, 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