Sennosides

Basic Info

FADB-China IDC0533
Substance NameLaxative
Substance Chinese Name泻药
Molecular NameSennosides
Molecular Chinese Name番泻苷
2D StructureNo image
CAS Number517-43-1
PubChem CID656822
FormulaC42H38O20
IUPAC Name9-[2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
InChI KeyIPQVTOJGNYVQEO-JLDSCGAUSA-N
InChIInChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25?,26?,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1
Canonical SMILES

C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O

Isomeric SMILES

C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesEnhance health care function
Molecular Synonyms
        
            Sennoside
        
            Sennoside G
        
            Sennosides
        
            Pursennid (TN)
        
            Sennosides (USP)
        
            Senna-lax
        
            517-43-1
        
            66575-30-2
        
            AC1LCVKW
        
            Sennoside (JAN)
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight862.7
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count20
Rotatable Bond Count9
Complexity1550
Monoisotopic Mass862.19564362
Exact Mass862.19564362
XLogP1.2
Formal Charge0
Heavy Atom Count62
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB-0.7438
Human Intestinal AbsorptionHIA+0.5493
Caco-2 PermeabilityCaco2-0.9338
P-glycoprotein SubstrateSubstrate0.6428
P-glycoprotein InhibitorNon-inhibitor0.8679
Non-inhibitor0.7395
Renal Organic Cation TransporterNon-inhibitor0.8846
Distribution
Subcellular localizationMitochondria0.5329
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8246
CYP450 2D6 SubstrateNon-substrate0.8828
CYP450 3A4 SubstrateNon-substrate0.6277
CYP450 1A2 InhibitorNon-inhibitor0.9320
CYP450 2C9 InhibitorNon-inhibitor0.9171
CYP450 2D6 InhibitorNon-inhibitor0.9596
CYP450 2C19 InhibitorNon-inhibitor0.9032
CYP450 3A4 InhibitorNon-inhibitor0.9365
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8607
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9692
Non-inhibitor0.6484
AMES ToxicityAMES toxic0.6996
CarcinogensNon-carcinogens0.9494
Fish ToxicityHigh FHMT0.9386
Tetrahymena Pyriformis ToxicityHigh TPT0.9309
Honey Bee ToxicityHigh HBT0.5781
BiodegradationNot ready biodegradable0.7461
Acute Oral ToxicityIV0.5235
Carcinogenicity (Three-class)Non-required0.6966

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.3863LogS
Caco-2 Permeability-1.1017LogPapp, cm/s
Rat Acute Toxicity2.1271LD50, mol/kg
Fish Toxicity1.0753pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3230pIGC50, ug/L

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FADB-China ID F0142
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References Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review

References

TitleDOI/PubMed/ISSN
Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review