NP-MRD: Showing NP-Card for Sennoside A1 (NP0140092)

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Record Information

Version

2.0

Created at

2022-06-29 20:45:38 UTC

Updated at

2022-06-29 20:45:38 UTC

NP-MRD ID

NP0140092

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sennoside A1

Description

Sennoside, also known as pursennid or senna-lax, 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. Sennoside A1 was first documented in 2022 (PMID: 35614582). Based on a literature review a small amount of articles have been published on sennoside (PMID: 35521627) (PMID: 35331086) (PMID: 35104396) (PMID: 35011528).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222452D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306292222452D          

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 12 14  1  1  0  0  0
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 32 31  1  1  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 36 38  1  1  0  0  0
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 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
 48 52  1  0  0  0  0
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 21 58  1  0  0  0  0
 58 59  1  0  0  0  0
 56 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140092

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC=CC3=C2C(=O)C2=C(C=C(C=C2O)C(O)=O)C3C2C3=C(C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC=C3)C(=O)C3=C2C=C(C=C3O)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

> <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-JLDSCGAUSA-N

> <FORMULA>
C42H38O20

> <MOLECULAR_WEIGHT>
862.746

> <EXACT_MASS>
862.195643624

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
80.94005324384997

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4'-dihydroxy-10,10'-dioxo-5,5'-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic 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>
3.8286719029927974

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2266170035476938

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9540754237026876

> <JCHEM_POLAR_SURFACE_AREA>
347.96000000000004

> <JCHEM_REFRACTIVITY>
205.44320000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sennosides

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16   11                                                            
CONECT   17   10                                                            
CONECT   18    9                                                            
CONECT   19    4   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   58                                                  
CONECT   22   21   23   55                                                  
CONECT   23   22    3   24                                                  
CONECT   24   23   25   46                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   43                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   27   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34   42                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   32                                                       
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   35                                                            
CONECT   41   34                                                            
CONECT   42   33                                                            
CONECT   43   26   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   24   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   52                                                  
CONECT   49   48   50                                                       
CONECT   50   49   45   51                                                  
CONECT   51   50                                                            
CONECT   52   48   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   22   56                                                       
CONECT   56   55   57   60                                                  
CONECT   57   56   58                                                       
CONECT   58   57   21   59                                                  
CONECT   59   58                                                            
CONECT   60   56   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  138    0
END

View in JSmol

Synonyms

Value	Source
Senna-lax	ChEBI
Sennaglucosides	ChEBI
Sennoside a&b	Kegg
Pursennid	Kegg
Sennoside a and b	MeSH
Sennoside a and b, calcium salt	MeSH
Sennoside a calcium and sennoside b calcium	MeSH
Sennoside b, calcium salt	MeSH
Sennosides a and b acids	MeSH
Senna glycoside	MeSH
Senokot	MeSH
Sennoside b calcium	MeSH
Sennosides	MeSH
Sennosides a and b	MeSH
Sennoside a calcium	MeSH
Sennoside a+b calcium	MeSH
Sennoside a, calcium salt	MeSH
Sennoside a, calcium salt (1:1)	MeSH

Chemical Formula

C₄₂H₃₈O₂₀

Average Mass

862.7460 Da

Monoisotopic Mass

862.19564 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC=CC3=C2C(=O)C2=C(C=C(C=C2O)C(O)=O)C3C2C3=C(C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC=C3)C(=O)C3=C2C=C(C=C3O)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

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-JLDSCGAUSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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

diastereoisomeric mixture (CHEBI:34974 )

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00002863

Chemspider ID

571107

KEGG Compound ID

C13940

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Senna glycoside

METLIN ID

Not Available

PubChem Compound

656822

PDB ID

Not Available

ChEBI ID

34974

Good Scents ID

Not Available

References

General References

Lee JH, Jin Kim S, Seo MK, Ham HJ, Jung EJ, Kim NS, Kim HI, Baek SY: Application of liquid chromatography-high resolution mass spectrometry and liquid chromatography-tandem mass spectrometry methods to 45 weight loss compounds in health functional food, food, and illegal drug. J Sep Sci. 2022 Aug;45(15):2795-2803. doi: 10.1002/jssc.202101030. Epub 2022 Jul 15. [PubMed:35614582 ]
Sun P, Li XP, Xin J, Xue T, Zhang B, Liu YJ: Development of a Colloidal Gold Immunochromatographic Strip for the One-Step Evaluation of the Total Content of Rhein and Aloe-Emodin in Rhubarb. Int J Anal Chem. 2022 Apr 26;2022:7067245. doi: 10.1155/2022/7067245. eCollection 2022. [PubMed:35521627 ]
Ma Q, Wang CZ, Sawadogo WR, Bian ZX, Yuan CS: Herbal Medicines for Constipation and Phytochemical Comparison of Active Components. Am J Chin Med. 2022;50(3):723-732. doi: 10.1142/S0192415X2250029X. Epub 2022 Mar 24. [PubMed:35331086 ]
Coelho C, Gallo G, Hardy L, Bottazzi ME, Campos C, Wurtele M: Biochemical Screening of Potent Zika Virus Protease Inhibitors. ChemMedChem. 2022 Apr 20;17(8):e202100695. doi: 10.1002/cmdc.202100695. Epub 2022 Feb 9. [PubMed:35104396 ]
Alam P, Noman OM, Herqash RN, Almarfadi OM, Akhtar A, Alqahtani AS: Response Surface Methodology (RSM)-Based Optimization of Ultrasound-Assisted Extraction of Sennoside A, Sennoside B, Aloe-Emodin, Emodin, and Chrysophanol from Senna alexandrina (Aerial Parts): HPLC-UV and Antioxidant Analysis. Molecules. 2022 Jan 4;27(1):298. doi: 10.3390/molecules27010298. [PubMed:35011528 ]

Showing NP-Card for Sennoside A1 (NP0140092)

MOL for NP0140092 (Sennoside A1)

3D MOL for NP0140092 (Sennoside A1)

3D SDF for NP0140092 (Sennoside A1)

3D-SDF for NP0140092 (Sennoside A1)

PDB for NP0140092 (Sennoside A1)

3D PDB for NP0140092 (Sennoside A1)

SMILES for NP0140092 (Sennoside A1)

INCHI for NP0140092 (Sennoside A1)

Structure for NP0140092 (Sennoside A1)

3D Structure for NP0140092 (Sennoside A1)