Papaverine

Basic Info

FADB-China IDC0041
Substance NamePericarpium Papaveris
Substance Chinese Name罂粟壳
Molecular NamePapaverine
Molecular Chinese Name罂粟碱
2D StructureNo image
CAS Number58-74-2
PubChem CID4680
FormulaC20H21NO4
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline
InChI KeyXQYZDYMELSJDRZ-UHFFFAOYSA-N
InChIInChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
Canonical SMILES

COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC

Isomeric SMILES

COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesImprove taste
Molecular Synonyms
        
            Papaverine
        
            Papaverin
        
            Papanerine
        
            Robaxapap
        
            Papanerin
        
            Pavabid
        
            Papaverina
        
            Cerespan
        
            58-74-2
        
            1-(3,4-Dimethoxybenzyl)-6,7-dimethoxyisoquinoline
Data UploaderShuyu Ouyang
Update DateAug 06, 2019 10:58

Properties

Property NameProperty Value
Molecular Weight339.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Complexity407
Monoisotopic Mass339.14705816
Exact Mass339.14705816
XLogP3.9
Formal Charge0
Heavy Atom Count25
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+0.9633
Human Intestinal AbsorptionHIA+0.9911
Caco-2 PermeabilityCaco2+0.8866
P-glycoprotein SubstrateNon-substrate0.5389
P-glycoprotein InhibitorNon-inhibitor0.6485
Non-inhibitor0.8005
Renal Organic Cation TransporterNon-inhibitor0.7229
Distribution
Subcellular localizationMitochondria0.4515
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7960
CYP450 2D6 SubstrateSubstrate0.8918
CYP450 3A4 SubstrateSubstrate0.6263
CYP450 1A2 InhibitorInhibitor0.9107
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorInhibitor0.8448
CYP450 2C19 InhibitorInhibitor0.7780
CYP450 3A4 InhibitorInhibitor0.7959
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.8558
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9329
Non-inhibitor0.7274
AMES ToxicityNon AMES toxic0.6890
CarcinogensNon-carcinogens0.9503
Fish ToxicityLow FHMT0.5516
Tetrahymena Pyriformis ToxicityHigh TPT0.7004
Honey Bee ToxicityHigh HBT0.6778
BiodegradationNot ready biodegradable0.9262
Acute Oral ToxicityII0.7448
Carcinogenicity (Three-class)Non-required0.6207

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3257LogS
Caco-2 Permeability1.4224LogPapp, cm/s
Rat Acute Toxicity2.9877LD50, mol/kg
Fish Toxicity1.0140pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4343pIGC50, ug/L

Related Foods

FADB-China ID F0037
Food Image No Pictures
Food Name Hot pot
Food Chinese Name 火锅
Food Type Processed food
References List of non-edible substances that may be illegally added in food (first batch)
FADB-China ID F0038
Food Image No Pictures
Food Name Hotpot condiment
Food Chinese Name 火锅底料
Food Type Processed food
References List of non-edible substances that may be illegally added in food (first batch)
FADB-China ID F0039
Food Image No Pictures
Food Name Snack
Food Chinese Name 小吃
Food Type Processed food
References List of non-edible substances that may be illegally added in food (first batch)

Potential Illegal Additives

ID Structure Name Source PubChem Link


No Image

Papaverine hydrochloride		 

ToxCast & Tox21 Chemicals

Link


No Image

Ethaverine hydrochloride		 

ToxCast & Tox21 Chemicals

Link

References

TitleDOI/PubMed/ISSN
List of non-edible substances that may be illegally added in food (first batch)