5-methoxyseselin

Basic Info

FADB-China IDC0265
Substance NameCoumarins
Substance Chinese Name香豆素类
Molecular Name5-methoxyseselin
Molecular Chinese Name5-甲氧基邪蒿内酯
2D StructureNo image
CAS Number31525-76-5
PubChem CID290897
FormulaC15H14O4
IUPAC Name5-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one
InChI KeyZNMRQYJUVCXNGK-UHFFFAOYSA-N
InChIInChI=1S/C15H14O4/c1-15(2)7-6-10-12(19-15)8-11(17-3)9-4-5-13(16)18-14(9)10/h4-8H,1-3H3
Canonical SMILES

CC1(C=CC2=C3C(=C(C=C2O1)OC)C=CC(=O)O3)C

Isomeric SMILES

CC1(C=CC2=C3C(=C(C=C2O1)OC)C=CC(=O)O3)C

CFM-ID 3.0URL Link
Related linksProcessing, Dining
Addition PurposesImprove flavor
Molecular Synonyms
        
            5-Methoxyseselin
        
            CHEMBL479894
        
            31525-76-5
        
            NSC155351
        
            AC1Q6BHD
        
            AC1L6EO9
        
            5-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one
        
            CTK4G7296
        
            DTXSID80302933
        
            5-methoxy-8,8-dimethyl-2h,8h-pyrano[2,3-f]chromen-2-one
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight258.27
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Complexity437
Monoisotopic Mass258.08920893
Exact Mass258.08920893
XLogP2.8
Formal Charge0
Heavy Atom Count19
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+0.8482
Human Intestinal AbsorptionHIA+0.9871
Caco-2 PermeabilityCaco2+0.8179
P-glycoprotein SubstrateSubstrate0.6386
P-glycoprotein InhibitorInhibitor0.7307
Inhibitor0.5000
Renal Organic Cation TransporterNon-inhibitor0.8964
Distribution
Subcellular localizationMitochondria0.6940
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7808
CYP450 2D6 SubstrateNon-substrate0.8813
CYP450 3A4 SubstrateSubstrate0.5630
CYP450 1A2 InhibitorInhibitor0.6377
CYP450 2C9 InhibitorNon-inhibitor0.7827
CYP450 2D6 InhibitorNon-inhibitor0.7376
CYP450 2C19 InhibitorInhibitor0.6475
CYP450 3A4 InhibitorInhibitor0.5583
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.6134
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9806
Non-inhibitor0.9577
AMES ToxicityAMES toxic0.8832
CarcinogensNon-carcinogens0.9119
Fish ToxicityHigh FHMT0.9393
Tetrahymena Pyriformis ToxicityHigh TPT0.9890
Honey Bee ToxicityHigh HBT0.8835
BiodegradationNot ready biodegradable0.9757
Acute Oral ToxicityIII0.4420
Carcinogenicity (Three-class)Danger0.5268

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.2665LogS
Caco-2 Permeability1.3557LogPapp, cm/s
Rat Acute Toxicity2.5571LD50, mol/kg
Fish Toxicity-0.6476pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.7077pIGC50, 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