Details of the Drug

General Information of Drug (ID: DM7JV4O)

Drug Name
DB-041901
Synonyms
Pursennid; Senekot; Senna-lax; Sennaglucosides; Sennosides; Sennoside A&B; Sennoside [JAN]; Sennosides A and B; sennoside; (9,9'-Bianthracene)-2,2'-dicarboxylic acid, 5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-; 5,5'-Bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy(9,9'-bianthrachinon)-2,2'-dicarbonsaeure; 5,5'-Bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo(9,9'-bianthracene)-2,2'-dicarboxylic acid; 517-43-1; C42H38O20; EINECS 208-238-9; SENNA
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 862.7
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 12
Hydrogen Bond Acceptor Count (hbondacc) 20
ADMET Property
Absorption
The absorption of drug is less then 10% from gastrointestinal tract [1]
Clearance
The clearance of drug is 0.065 +/- 0.007 L/h/kg [2]
Elimination
More than 90% of sennosides are excreted in the feces as polymers with 2-6% of the parent compounds excreted unchanged [1]
Half-life
The concentration or amount of drug in body reduced by one-half in 8.568 +/- 0.651 hours [2]
Metabolism
The drug is metabolized via the gut bacteria [3]
Vd
The volume of distribution (Vd) of drug is 0.802 +/- 0.124 L/kg [2]
Chemical Identifiers
Formula
C42H38O20
IUPAC Name
9-[2-carboxy-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
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
InChI
InChI=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)
InChIKey
IPQVTOJGNYVQEO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5199
CAS Number
517-43-1
UNII
3FYP5M0IJX
DrugBank ID
DB11365
INTEDE ID
DR2206
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Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Beta-glucosidase (bglA)
Main DME 		DEOHI3U A0A0P0FEZ9_BACT4 Substrate [4]
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References

1 Senokot Tablet Product Information
2 Experimental evaluation of radioiodinated sennoside B as a necrosis-avid tracer agent. J Drug Target. 2015 Feb;23(2):180-90. doi: 10.3109/1061186X.2014.971328. Epub 2014 Oct 20.
3 Arias HR: Is the inhibition of nicotinic acetylcholine receptors by bupropion involved in its clinical actions? Int J Biochem Cell Biol. 2009 Nov;41(11):2098-108. doi: 10.1016/j.biocel.2009.05.015. Epub 2009 Jun 2.
4 Gut microbiota-mediated drug-antibiotic interactions. Drug Metab Dispos. 2015 Oct;43(10):1581-9.