Angelicone

Basic Info

FADB-China IDC0237
Substance NameCoumarins
Substance Chinese Name香豆素类
Molecular NameAngelicone
Molecular Chinese Name当归内酯
2D StructureNo image
CAS NumberNone
PubChem CID616303
FormulaC16H16O5
IUPAC Name5,7-dimethoxy-8-(3-methylbut-2-enoyl)chromen-2-one
InChI KeyJEDBBFHVVHKMKS-UHFFFAOYSA-N
InChIInChI=1S/C16H16O5/c1-9(2)7-11(17)15-13(20-4)8-12(19-3)10-5-6-14(18)21-16(10)15/h5-8H,1-4H3
Canonical SMILES

CC(=CC(=O)C1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C

Isomeric SMILES

CC(=CC(=O)C1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C

CFM-ID 3.0URL Link
Related linksProcessing, Dining
Addition PurposesImprove flavor
Molecular Synonyms
        
            Glabralactone
        
            AC1LDCYV
        
            MLS000574874
        
            CHEMBL1399436
        
            JEDBBFHVVHKMKS-UHFFFAOYSA-N
        
            HMS2197A08
        
            HMS3357G04
        
            SMR000156205
        
            5,7-Dimethoxy-8-(3-methyl-2-butenoyl)-2-oxo-2H-chromene
        
            5,7-dimethoxy-8-(3-methylbut-2-enoyl)chromen-2-one
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight288.29
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Complexity475
Monoisotopic Mass288.09977361
Exact Mass288.09977361
XLogP3
Formal Charge0
Heavy Atom Count21
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+0.5854
Human Intestinal AbsorptionHIA+0.9808
Caco-2 PermeabilityCaco2+0.9315
P-glycoprotein SubstrateSubstrate0.6436
P-glycoprotein InhibitorInhibitor0.9080
Inhibitor0.6892
Renal Organic Cation TransporterNon-inhibitor0.8756
Distribution
Subcellular localizationMitochondria0.7176
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8169
CYP450 2D6 SubstrateNon-substrate0.8712
CYP450 3A4 SubstrateSubstrate0.5754
CYP450 1A2 InhibitorInhibitor0.8878
CYP450 2C9 InhibitorInhibitor0.5000
CYP450 2D6 InhibitorNon-inhibitor0.8948
CYP450 2C19 InhibitorInhibitor0.7629
CYP450 3A4 InhibitorNon-inhibitor0.6183
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.8285
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8945
Non-inhibitor0.9179
AMES ToxicityAMES toxic0.5583
CarcinogensNon-carcinogens0.9178
Fish ToxicityHigh FHMT0.9831
Tetrahymena Pyriformis ToxicityHigh TPT0.9482
Honey Bee ToxicityHigh HBT0.8822
BiodegradationNot ready biodegradable0.5818
Acute Oral ToxicityIII0.5311
Carcinogenicity (Three-class)Non-required0.4978

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.0545LogS
Caco-2 Permeability1.3818LogPapp, cm/s
Rat Acute Toxicity2.6709LD50, mol/kg
Fish Toxicity-1.2356pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.1376pIGC50, 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