Seselin

Basic Info

FADB-China IDC0262
Substance NameCoumarins
Substance Chinese Name香豆素类
Molecular NameSeselin
Molecular Chinese Name邪蒿内酯
2D StructureNo image
CAS Number523-59-1
PubChem CID68229
FormulaC14H12O3
IUPAC Name8,8-dimethylpyrano[2,3-f]chromen-2-one
InChI KeyQUVCQYQEIOLHFZ-UHFFFAOYSA-N
InChIInChI=1S/C14H12O3/c1-14(2)8-7-10-11(17-14)5-3-9-4-6-12(15)16-13(9)10/h3-8H,1-2H3
Canonical SMILES

CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C=C3)C

Isomeric SMILES

CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C=C3)C

CFM-ID 3.0URL Link
Related linksProcessing, Dining
Addition PurposesImprove flavor
Molecular Synonyms
        
            Seselin
        
            Pyranocoumarin deriv.
        
            Amyrolin
        
            UNII-5634E8957P
        
            CHEMBL71358
        
            CHEBI:69040
        
            8,8-Dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-2-one
        
            8,8-dimethylpyrano[2,3-f]chromen-2-one
        
            523-59-1
        
            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 Weight228.24
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Complexity394
Monoisotopic Mass228.07864425
Exact Mass228.07864425
XLogP2.8
Formal Charge0
Heavy Atom Count17
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+0.9256
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8109
P-glycoprotein SubstrateSubstrate0.5909
P-glycoprotein InhibitorNon-inhibitor0.5586
Non-inhibitor0.8991
Renal Organic Cation TransporterNon-inhibitor0.9006
Distribution
Subcellular localizationMitochondria0.7604
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7715
CYP450 2D6 SubstrateNon-substrate0.9097
CYP450 3A4 SubstrateNon-substrate0.5292
CYP450 1A2 InhibitorInhibitor0.5346
CYP450 2C9 InhibitorInhibitor0.6123
CYP450 2D6 InhibitorNon-inhibitor0.8226
CYP450 2C19 InhibitorInhibitor0.6119
CYP450 3A4 InhibitorNon-inhibitor0.7482
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5063
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9806
Non-inhibitor0.9656
AMES ToxicityNon AMES toxic0.7756
CarcinogensNon-carcinogens0.9129
Fish ToxicityHigh FHMT0.9406
Tetrahymena Pyriformis ToxicityHigh TPT0.9632
Honey Bee ToxicityHigh HBT0.8319
BiodegradationNot ready biodegradable0.9795
Acute Oral ToxicityIII0.5679
Carcinogenicity (Three-class)Non-required0.5181

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.0471LogS
Caco-2 Permeability1.5024LogPapp, cm/s
Rat Acute Toxicity2.1668LD50, mol/kg
Fish Toxicity-0.1241pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.4042pIGC50, 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