Noscapine

Basic Info

FADB-China IDC0038
Substance NamePericarpium Papaveris
Substance Chinese Name罂粟壳
Molecular NameNoscapine
Molecular Chinese Name那可丁
2D StructureNo image
CAS Number128-62-1
PubChem CID275196
FormulaC22H23NO7
IUPAC Name(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
InChI KeyAKNNEGZIBPJZJG-MSOLQXFVSA-N
InChIInChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1
Canonical SMILES

CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3

Isomeric SMILES

CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesImprove taste
Molecular Synonyms
        
            Noscapine
        
            128-62-1
        
            Tusscapine
        
            Capval
        
            Coscopin
        
            Narcompren
        
            Narcosine
        
            Vadebex
        
            Terbenol
        
            NARCOTINE
Data UploaderShuyu Ouyang
Update DateAug 06, 2019 10:57

Properties

Property NameProperty Value
Molecular Weight413.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Complexity647
Monoisotopic Mass413.14745208
Exact Mass413.14745208
XLogP2.7
Formal Charge0
Heavy Atom Count30
Defined Atom Stereocenter Count2
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+0.9382
Human Intestinal AbsorptionHIA+0.9965
Caco-2 PermeabilityCaco2+0.8179
P-glycoprotein SubstrateSubstrate0.6797
P-glycoprotein InhibitorInhibitor0.7365
Inhibitor0.6277
Renal Organic Cation TransporterNon-inhibitor0.5475
Distribution
Subcellular localizationLysosome0.4513
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8385
CYP450 2D6 SubstrateNon-substrate0.6005
CYP450 3A4 SubstrateSubstrate0.7137
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorInhibitor0.8949
CYP450 2D6 InhibitorNon-inhibitor0.8620
CYP450 2C19 InhibitorInhibitor0.8993
CYP450 3A4 InhibitorInhibitor0.7961
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5373
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9022
Non-inhibitor0.9112
AMES ToxicityNon AMES toxic0.8663
CarcinogensNon-carcinogens0.9333
Fish ToxicityHigh FHMT0.9717
Tetrahymena Pyriformis ToxicityHigh TPT0.8752
Honey Bee ToxicityLow HBT0.5998
BiodegradationNot ready biodegradable0.6644
Acute Oral ToxicityIII0.7672
Carcinogenicity (Three-class)Non-required0.5368

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.2024LogS
Caco-2 Permeability1.6798LogPapp, cm/s
Rat Acute Toxicity2.4628LD50, mol/kg
Fish Toxicity0.7148pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5394pIGC50, 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


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Bicuculline		 

ToxinDB, T3DB

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Hydrastine		 

ToxCast & Tox21 Chemicals

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(1S,9R)-beta-Hydrastine		 

ToxCast & Tox21 Chemicals

Link

References

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