NP-MRD: Showing NP-Card for Sennoside B (NP0045950)

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Record Information

Version

2.0

Created at

2022-03-17 19:45:54 UTC

Updated at

2022-03-17 19:45:54 UTC

NP-MRD ID

NP0045950

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sennoside B

Description

Sennoside B, also known as sennoside a and b or ND 10, belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system. Thus, sennoside b is considered to be an aromatic polyketide lipid molecule. Besides featuring different substituents, the aglycone might consist of an anthraquinone, an anthrone or a dianthrone. The best characterized compounds are sennoside, a dianthrone O-glycoside present in senna leaves and senna pods, and its aglycone (rhein anthrone). Sennoside B is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Sennoside B has been detected, but not quantified in, garden rhubarbs. This could make sennoside b a potential biomarker for the consumption of these foods. Sennoside B is an anthranoid. Anthranoid derivatives are used all over the world as a treatment for constipation. These compounds are present in several drugs of plant origin, especially as O- or C-glycosides. After oral administration, sennoside is degraded only in the lower parts of the gastrointestinal tract, releasing its active metabolite rhein anthrone. Sennoside B is found in Cassia fistula, Rheum palmatum, Rheum tanguticum and Senna alexandrina. Sennoside B was first documented in 1957 (PMID: 13487413). So far, detailed information concerning their metabolism and pharmacokinetic characteristics is available only in a few cases (PMID: 8234447) (PMID: 11534608) (PMID: 13495995) (PMID: 17401811) (PMID: 18926890) (PMID: 19142851).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02231219352D          

 64 71  0  0  1  0            999 V2000
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M  END


  Mrv0541 02231219352D          

 64 71  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0045950

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O)[C@]1([H])C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O

> <INCHI_IDENTIFIER>
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)/t23-,24-,25-,26+,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1

> <INCHI_KEY>
IPQVTOJGNYVQEO-AIFLABODSA-N

> <FORMULA>
C42H38O20

> <MOLECULAR_WEIGHT>
862.7391

> <EXACT_MASS>
862.195643656

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
81.88655304827304

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9S)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl]-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carboxylic acid

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.188237431333333

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.828694214527532

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.226634051381244

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9540754237026876

> <JCHEM_POLAR_SURFACE_AREA>
347.96

> <JCHEM_REFRACTIVITY>
205.44319999999985

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sennoside B

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      31.578 -16.559   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      26.193 -27.445   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      34.245 -16.528   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      24.887 -29.770   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      31.543 -13.479   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      23.509 -25.936   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      34.191 -11.909   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      20.859 -27.506   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      36.876 -13.417   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      20.895 -30.586   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      28.886 -16.612   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      28.886 -27.391   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      26.193 -16.559   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      31.578 -27.445   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      38.236 -15.712   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      24.922 -32.849   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      22.113 -20.504   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      35.658 -23.499   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      23.456 -22.809   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      34.316 -21.195   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      28.886 -21.232   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.886 -22.772   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.219 -20.462   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.552 -23.542   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.552 -20.462   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.219 -23.542   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.219 -18.922   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.552 -25.081   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.552 -18.922   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.219 -25.081   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.886 -18.152   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.886 -25.852   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.885 -14.234   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.903 -15.774   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.526 -27.475   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.869 -28.230   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      34.209 -13.448   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.202 -28.260   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      35.552 -14.203   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.220 -29.801   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      31.596 -18.099   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.176 -25.905   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      31.596 -21.285   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      26.176 -22.718   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      35.570 -15.743   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      23.562 -30.555   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.176 -21.285   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      31.596 -22.718   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      26.176 -18.099   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      31.596 -25.905   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      32.991 -18.890   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      24.781 -25.114   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      32.991 -20.494   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      24.781 -23.509   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      24.781 -20.494   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      32.991 -23.509   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      24.781 -18.890   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      32.991 -25.114   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      36.912 -16.497   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      23.580 -32.095   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      23.450 -21.269   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      34.322 -22.735   0.000  0.00  0.00           C+0
HETATM   63  H   UNK     0      29.953 -21.848   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      27.874 -22.156   0.000  0.00  0.00           H+0
CONECT    1   34   41                                                       
CONECT    2   36   42                                                       
CONECT    3   34   45                                                       
CONECT    4   36   46                                                       
CONECT    5   33                                                            
CONECT    6   35                                                            
CONECT    7   37                                                            
CONECT    8   38                                                            
CONECT    9   39                                                            
CONECT   10   40                                                            
CONECT   11   31                                                            
CONECT   12   32                                                            
CONECT   13   49                                                            
CONECT   14   50                                                            
CONECT   15   59                                                            
CONECT   16   60                                                            
CONECT   17   61                                                            
CONECT   18   62                                                            
CONECT   19   61                                                            
CONECT   20   62                                                            
CONECT   21   22   23   25   63                                             
CONECT   22   21   24   26   64                                             
CONECT   23   21   27   43                                                  
CONECT   24   22   28   44                                                  
CONECT   25   21   29   47                                                  
CONECT   26   22   30   48                                                  
CONECT   27   23   31   41                                                  
CONECT   28   24   32   42                                                  
CONECT   29   25   31   49                                                  
CONECT   30   26   32   50                                                  
CONECT   31   11   27   29                                                  
CONECT   32   12   28   30                                                  
CONECT   33    5   34   37                                                  
CONECT   34    1    3   33                                                  
CONECT   35    6   36   38                                                  
CONECT   36    2    4   35                                                  
CONECT   37    7   33   39                                                  
CONECT   38    8   35   40                                                  
CONECT   39    9   37   45                                                  
CONECT   40   10   38   46                                                  
CONECT   41    1   27   51                                                  
CONECT   42    2   28   52                                                  
CONECT   43   23   53                                                       
CONECT   44   24   54                                                       
CONECT   45    3   39   59                                                  
CONECT   46    4   40   60                                                  
CONECT   47   25   55                                                       
CONECT   48   26   56                                                       
CONECT   49   13   29   57                                                  
CONECT   50   14   30   58                                                  
CONECT   51   41   53                                                       
CONECT   52   42   54                                                       
CONECT   53   43   51                                                       
CONECT   54   44   52                                                       
CONECT   55   47   57   61                                                  
CONECT   56   48   58   62                                                  
CONECT   57   49   55                                                       
CONECT   58   50   56                                                       
CONECT   59   15   45                                                       
CONECT   60   16   46                                                       
CONECT   61   17   19   55                                                  
CONECT   62   18   20   56                                                  
CONECT   63   21                                                            
CONECT   64   22                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  142    0
END

View in JSmol

Synonyms

Value	Source
(-)-(9R,9's)-5,5'-Bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid	ChEBI
(-)-(9R,9's)-5,5'-Bis(b-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylate	Generator
(-)-(9R,9's)-5,5'-Bis(b-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid	Generator
(-)-(9R,9's)-5,5'-Bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylate	Generator
(-)-(9R,9's)-5,5'-Bis(β-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylate	Generator
(-)-(9R,9's)-5,5'-Bis(β-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid	Generator
5,5'-Bis(b-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-[9,9'-bianthracene]-2,2'-dicarboxylic acid	HMDB
5,5'-Bis(b-delta-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-[9,9'-bianthracene]-2,2'-dicarboxylic acid	HMDB
5,5'-Bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-[9,9'-bianthracene]-2,2'-dicarboxylic acid	HMDB
5,5'-Bis(beta-delta-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-[9,9'-bianthracene]-2,2'-dicarboxylic acid	HMDB
Sennoside b (6ci,7ci,8ci)	HMDB
ND 10	HMDB
Sennoside a and b	HMDB
Sennoside a and b, calcium salt	HMDB
Pursennid	HMDB
Sennoside	HMDB
Sennoside a	HMDB
ND-10	HMDB
Senokot	HMDB
Sennoside a, calcium salt (1:1)	HMDB
Sennoside b, calcium salt	HMDB
Sennoside a, calcium salt	HMDB
(9,9'-Bianthracene)-2,2'-dicarboxylic acid, 5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, calcium salt (1:1)	HMDB
Sennoside a calcium and sennoside b calcium	HMDB
Sennoside b calcium	HMDB
Sennosides a and b	HMDB
Sennosides a and b acids	HMDB
(9,9'-Bianthracene)-2,2'-dicarboxylic acid, 5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, (9R,9's)-, calcium salt	HMDB
Sennoside a calcium	HMDB
(9R,9's)-5,5'-Bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo(9,9'-bianthracene)-2,2'-dicarboxylic acid	HMDB
(9R,9R)-5,5-Bis(beta-D-glucopyranosyloxy)-9,9,10,10-tetrahydro-4,4-dihydroxy-10,10-dioxo(9,9-bianthracene)-2,2-dicarboxylic acid	HMDB
(R,r)-5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo(9,9'-bianthracene)-2,2'-dicarboxylic acid	HMDB
Sennoside a+b calcium	HMDB
Sennosides sennoside b	HMDB
Sennosides sennoside a	HMDB

Chemical Formula

C₄₂H₃₈O₂₀

Average Mass

862.7391 Da

Monoisotopic Mass

862.19564 Da

IUPAC Name

(9S)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl]-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carboxylic acid

Traditional Name

sennoside B

CAS Registry Number

128-57-4

SMILES

[H][C@@]1(C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O)[C@]1([H])C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O

InChI Identifier

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)/t23-,24-,25-,26+,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1

InChI Key

IPQVTOJGNYVQEO-AIFLABODSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cassia fistula	LOTUS Database	35616633
Rheum palmatum	LOTUS Database	35616633
Rheum rhabarbarum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Rheum tanguticum	LOTUS Database	35616633
Senna alexandrina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Anthracenecarboxylic acids and derivatives

Direct Parent

Anthracenecarboxylic acids

Alternative Parents

Substituents

Anthracene carboxylic acid
Phenolic glycoside
2-naphthalenecarboxylic acid
2-naphthalenecarboxylic acid or derivatives
Glycosyl compound
O-glycosyl compound
Hydroxybenzoic acid
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Vinylogous acid
Ketone
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Alcohol
Primary alcohol
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

oxo dicarboxylic acid (CHEBI:34975 )
sennosides (CHEBI:34975 )
Polyketides (C13526 )
Anthracenes and phenanthrenes (C13526 )
Anthrone type (C13526 )
Anthracenes and phenanthrenes (LMPK13040017 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.94	ALOGPS
logP	1.19	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	347.96 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	205.44 m³·mol⁻¹	ChemAxon
Polarizability	81.89 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0002783

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002468

KNApSAcK ID

Not Available

Chemspider ID

82569

KEGG Compound ID

C13526

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

2406

PubChem Compound

91440

PDB ID

Not Available

ChEBI ID

34975

Good Scents ID

Not Available

References

General References

de Witte P: Metabolism and pharmacokinetics of anthranoids. Pharmacology. 1993 Oct;47 Suppl 1:86-97. doi: 10.1159/000139847. [PubMed:8234447 ]
Morinaga O, Nakajima S, Tanaka H, Shoyama Y: Production of monoclonal antibodies against a major purgative component, sennoside B, their characterization and use in ELISA. Analyst. 2001 Aug;126(8):1372-6. doi: 10.1039/b103153h. [PubMed:11534608 ]
VALETTE G, HUREAU ML: [Mechanism of action of senna anthraglucosides; sennosides A and B]. Acta Physiol Pharmacol Neerl. 1957;6:662-74. [PubMed:13487413 ]
VALETTE G, HUREAU ML: [Mechanism of action of the anthraglucosides of Senna, sennosides A & B]. Therapie. 1957;12(6):885-97. [PubMed:13495995 ]
Atzorn R, Weiler EW, Zenk MH: Formation and distribution of sennosides in Cassia angustifolia, as determined by a sensitive and specific radioimmunoassay. Planta Med. 1981 Jan;41(1):1-14. doi: 10.1055/s-2007-971666. [PubMed:17401811 ]
Morinaga O, Uto T, Sakamoto S, Tanaka H, Shoyama Y: Enzyme-linked immunosorbent assay for total sennosides using anti-sennside A and anti-sennoside B monoclonal antibodies. Fitoterapia. 2009 Jan;80(1):28-31. doi: 10.1016/j.fitote.2008.09.004. Epub 2008 Sep 30. [PubMed:18926890 ]
Morinaga O, Uto T, Sakamoto S, Putalun W, Lhieochaiphant S, Tanaka H, Shoyama Y: Development of eastern blotting technique for sennoside A and sennoside B using anti-sennoside A and anti-sennoside B monoclonal antibodies. Phytochem Anal. 2009 Mar-Apr;20(2):154-8. doi: 10.1002/pca.1111. [PubMed:19142851 ]
Chen YC, Chang CN, Hsu HC, Chiou SJ, Lee LT, Hseu TH: Sennoside B inhibits PDGF receptor signaling and cell proliferation induced by PDGF-BB in human osteosarcoma cells. Life Sci. 2009 Jun 19;84(25-26):915-22. doi: 10.1016/j.lfs.2009.04.003. Epub 2009 Apr 22. [PubMed:19393247 ]
Yamasaki K, Kawaguchi M, Tagami T, Sawabe Y, Takatori S: Simple and rapid analysis of sennoside A and sennoside B contained in crude drugs and crude drug products by solid-phase extraction and high-performance liquid chromatography. J Nat Med. 2010 Apr;64(2):126-32. doi: 10.1007/s11418-009-0377-x. Epub 2009 Dec 17. [PubMed:20091132 ]
Xiao J, Fang C, Yang J, Yang D: [Determination of sennoside A and sennoside B simultaneously in health food by HPLC]. Wei Sheng Yan Jiu. 2011 May;40(3):355-7. [PubMed:21695913 ]
Hietala P, Lainonen H, Marvola M: New aspects on the metabolism of the sennosides. Pharmacology. 1988;36 Suppl 1:138-43. doi: 10.1159/000138433. [PubMed:3368512 ]
Satoh K, Seto T, Miyatake N, Hamano T, Shioda H, Onishi K: [Determination of sennoside A and sennoside B in formulation using capillary electrophoresis]. Yakugaku Zasshi. 1999 Jan;119(1):88-92. doi: 10.1248/yakushi1947.119.1_88. [PubMed:9922712 ]

Showing NP-Card for Sennoside B (NP0045950)

MOL for NP0045950 (Sennoside B)

3D MOL for NP0045950 (Sennoside B)

3D SDF for NP0045950 (Sennoside B)

3D-SDF for NP0045950 (Sennoside B)

PDB for NP0045950 (Sennoside B)

3D PDB for NP0045950 (Sennoside B)

SMILES for NP0045950 (Sennoside B)

INCHI for NP0045950 (Sennoside B)

Structure for NP0045950 (Sennoside B)

3D Structure for NP0045950 (Sennoside B)