Allocryptopine

Basic Info

FADB-China IDC0444
Substance NameHoney
Substance Chinese Name蜂蜜
Molecular NameAllocryptopine
Molecular Chinese Name异丙基嘌呤
2D StructureNo image
CAS Number24240-04-8
PubChem CID98570
FormulaC21H23NO5
IUPAC Name7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one
InChI KeyHYBRYAPKQCZIAE-UHFFFAOYSA-N
InChIInChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3
Canonical SMILES

CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3

Isomeric SMILES

CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesNone
Molecular Synonyms
        
            Allocryptopine
        
            24240-04-8
        
            Allocrytopine
        
            Alpha-Allocryptopine
        
            485-91-6
        
            Alpha-Fagarine
        
            Fagarine I
        
            UNII-EK27J8ROYB
        
            Thalictrimine
        
            Beta-Homochelidonine
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight369.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Complexity529
Monoisotopic Mass369.15762284
Exact Mass369.15762284
XLogP2.9
Formal Charge0
Heavy Atom Count27
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+0.9762
Human Intestinal AbsorptionHIA+0.9842
Caco-2 PermeabilityCaco2+0.7691
P-glycoprotein SubstrateSubstrate0.7203
P-glycoprotein InhibitorInhibitor0.7940
Non-inhibitor0.5587
Renal Organic Cation TransporterInhibitor0.5861
Distribution
Subcellular localizationLysosome0.5210
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8690
CYP450 2D6 SubstrateSubstrate0.5167
CYP450 3A4 SubstrateSubstrate0.7717
CYP450 1A2 InhibitorNon-inhibitor0.8788
CYP450 2C9 InhibitorNon-inhibitor0.9308
CYP450 2D6 InhibitorInhibitor0.8798
CYP450 2C19 InhibitorInhibitor0.8272
CYP450 3A4 InhibitorInhibitor0.6522
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7281
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.6301
Non-inhibitor0.6994
AMES ToxicityAMES toxic0.5910
CarcinogensNon-carcinogens0.8920
Fish ToxicityHigh FHMT0.9795
Tetrahymena Pyriformis ToxicityHigh TPT0.9484
Honey Bee ToxicityLow HBT0.5519
BiodegradationNot ready biodegradable0.6385
Acute Oral ToxicityIII0.6425
Carcinogenicity (Three-class)Non-required0.5425

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.2925LogS
Caco-2 Permeability1.4209LogPapp, cm/s
Rat Acute Toxicity2.8131LD50, mol/kg
Fish Toxicity0.8509pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6102pIGC50, ug/L

Related Foods

FADB-China ID F0090
Food Image No Pictures
Food Name Honey
Food Chinese Name 蜂蜜
Food Type Processed food
References Use of isoquinoline alkaloids as markers for identification of honey and pollen from Macleaya cordata (Willd.) R. Br

Potential Illegal Additives

ID Structure Name Source PubChem Link


No Image

Protopine		 

ToxinDB, T3DB

Link

References

TitleDOI/PubMed/ISSN
Use of isoquinoline alkaloids as markers for identification of honey and pollen from Macleaya cordata (Willd.) R. Br