Poncitrin

Basic Info

FADB-China IDC0261
Substance NameCoumarins
Substance Chinese Name香豆素类
Molecular NamePoncitrin
Molecular Chinese Name枸橘内酯
2D StructureNo image
CAS Number22980-57-0
PubChem CID342801
FormulaC20H22O4
IUPAC Name5-methoxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one
InChI KeyQBFYQVZGIDUNIY-UHFFFAOYSA-N
InChIInChI=1S/C20H22O4/c1-7-19(2,3)15-17-12(8-9-14(21)23-17)16(22-6)13-10-11-20(4,5)24-18(13)15/h7-11H,1H2,2-6H3
Canonical SMILES

CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC(=O)C=C3)OC)C

Isomeric SMILES

CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC(=O)C=C3)OC)C

CFM-ID 3.0URL Link
Related linksProcessing, Dining
Addition PurposesImprove flavor
Molecular Synonyms
        
            Dentatin
        
            22980-57-0
        
            CHEBI:69939
        
            NSC380684
        
            10-(1,1-Dimethyl-allyl)-5-methoxy-8,8-dimethyl-8H-pyrano[3,2-g]chromen-2-one
        
            NSC 380684
        
            AC1L7WZW
        
            CHEMBL552132
        
            DTXSID80177527
        
            10-(1,1-Dimethyl-allyl)-5-methoxy-8,8-dimethyl-8H-pyrano(3,2-g)chromen-2-one
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight326.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Complexity586
Monoisotopic Mass326.15180919
Exact Mass326.15180919
XLogP4.7
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+0.8375
Human Intestinal AbsorptionHIA+0.9690
Caco-2 PermeabilityCaco2+0.7928
P-glycoprotein SubstrateSubstrate0.6440
P-glycoprotein InhibitorInhibitor0.8010
Non-inhibitor0.5171
Renal Organic Cation TransporterNon-inhibitor0.8900
Distribution
Subcellular localizationMitochondria0.6646
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8112
CYP450 2D6 SubstrateNon-substrate0.8758
CYP450 3A4 SubstrateSubstrate0.5627
CYP450 1A2 InhibitorInhibitor0.6154
CYP450 2C9 InhibitorNon-inhibitor0.7802
CYP450 2D6 InhibitorNon-inhibitor0.7786
CYP450 2C19 InhibitorInhibitor0.6540
CYP450 3A4 InhibitorInhibitor0.7685
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5672
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9806
Non-inhibitor0.9593
AMES ToxicityAMES toxic0.8388
CarcinogensNon-carcinogens0.9036
Fish ToxicityHigh FHMT0.9847
Tetrahymena Pyriformis ToxicityHigh TPT0.9927
Honey Bee ToxicityHigh HBT0.8770
BiodegradationNot ready biodegradable0.9829
Acute Oral ToxicityII0.4611
Carcinogenicity (Three-class)Danger0.4379

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.2390LogS
Caco-2 Permeability1.3640LogPapp, cm/s
Rat Acute Toxicity2.6546LD50, mol/kg
Fish Toxicity-0.7510pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.7507pIGC50, 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