Limettin

Basic Info

FADB-China IDC0235
Substance NameCoumarins
Substance Chinese Name香豆素类
Molecular NameLimettin
Molecular Chinese Name白柠檬素
2D StructureNo image
CAS Number487-06-9
PubChem CID2775
FormulaC11H10O4
IUPAC Name5,7-dimethoxychromen-2-one
InChI KeyNXJCRELRQHZBQA-UHFFFAOYSA-N
InChIInChI=1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3
Canonical SMILES

COC1=CC2=C(C=CC(=O)O2)C(=C1)OC

Isomeric SMILES

COC1=CC2=C(C=CC(=O)O2)C(=C1)OC

CFM-ID 3.0URL Link
Related linksProcessing, Dining
Addition PurposesImprove flavor
Molecular Synonyms
        
            Citropten
        
            5,7-Dimethoxycoumarin
        
            487-06-9
        
            Limettin
        
            Citroptene
        
            Limetin
        
            Citraptene
        
            5,7-Dimethoxy-2H-chromen-2-one
        
            5,7-dimethoxychromen-2-one
        
            2H-1-Benzopyran-2-one, 5,7-dimethoxy-
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight206.19
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Complexity274
Monoisotopic Mass206.0579088
Exact Mass206.0579088
XLogP1.9
Formal Charge0
Heavy Atom Count15
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+0.8698
Human Intestinal AbsorptionHIA+0.9823
Caco-2 PermeabilityCaco2+0.9221
P-glycoprotein SubstrateNon-substrate0.5133
P-glycoprotein InhibitorNon-inhibitor0.6117
Non-inhibitor0.6352
Renal Organic Cation TransporterNon-inhibitor0.8542
Distribution
Subcellular localizationMitochondria0.5314
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8061
CYP450 2D6 SubstrateNon-substrate0.8956
CYP450 3A4 SubstrateNon-substrate0.5861
CYP450 1A2 InhibitorInhibitor0.9692
CYP450 2C9 InhibitorNon-inhibitor0.5811
CYP450 2D6 InhibitorNon-inhibitor0.8248
CYP450 2C19 InhibitorInhibitor0.5383
CYP450 3A4 InhibitorInhibitor0.5703
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5765
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9394
Non-inhibitor0.9522
AMES ToxicityAMES toxic0.6196
CarcinogensNon-carcinogens0.9244
Fish ToxicityHigh FHMT0.8503
Tetrahymena Pyriformis ToxicityHigh TPT0.9719
Honey Bee ToxicityHigh HBT0.8686
BiodegradationNot ready biodegradable0.5285
Acute Oral ToxicityIII0.5457
Carcinogenicity (Three-class)Non-required0.5640

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3719LogS
Caco-2 Permeability1.2077LogPapp, cm/s
Rat Acute Toxicity2.2985LD50, mol/kg
Fish Toxicity0.0111pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7827pIGC50, 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