NP-MRD: Showing NP-Card for tenuifoliside e (NP0143128)

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Record Information

Version

2.0

Created at

2022-09-01 21:49:02 UTC

Updated at

2022-09-01 21:49:02 UTC

NP-MRD ID

NP0143128

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tenuifoliside e

Description

Tenuifoliside E belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. tenuifoliside e is found in Polygala tenuifolia. tenuifoliside e was first documented in 1994 (PMID: 7859329). Based on a literature review very few articles have been published on Tenuifoliside E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309012223492D          

 63 66  0  0  1  0            999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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  3 62  1  0  0  0  0
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M  END

     RDKit          3D

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 60109  1  0
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 63111  1  0
M  END


  Mrv1652309012223492D          

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  5 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
  3 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0143128

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@H]2[C@H](O)[C@@H](COC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)O[C@@]2(COC(C)=O)O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@H]2OC(C)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H48O22/c1-20(42)55-18-31-37(58-22(3)44)36(51)38(59-23(4)45)40(60-31)63-41(19-57-21(2)43)39(61-33(48)13-9-24-8-11-26(46)27(14-24)52-5)35(50)30(62-41)17-56-32(47)12-10-25-15-28(53-6)34(49)29(16-25)54-7/h8-16,30-31,35-40,46,49-51H,17-19H2,1-7H3/b12-10+,13-9+/t30-,31-,35-,36+,37-,38-,39+,40-,41+/m1/s1

> <INCHI_KEY>
ZJJASXKWRABDMH-KEEUXCKKSA-N

> <FORMULA>
C41H48O22

> <MOLECULAR_WEIGHT>
892.813

> <EXACT_MASS>
892.263723186

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
88.00363883120843

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5S)-5-[(acetyloxy)methyl]-5-{[(2R,3R,4S,5S,6R)-3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.2233036733333327

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.968548453606697

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.186976609882963

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7017833723092517

> <JCHEM_POLAR_SURFACE_AREA>
294.09999999999997

> <JCHEM_REFRACTIVITY>
207.86690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S)-5-[(acetyloxy)methyl]-5-{[(2R,3R,4S,5S,6R)-3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-SEP-22         0                                  
HETATM    1  C   UNK     0      11.656  -3.008   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.191  -3.484   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.047  -2.454   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.582  -2.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.438  -1.899   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.973  -2.375   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.828  -1.345   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.364  -1.821   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.219  -0.790   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.044  -3.327   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.579  -3.803   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.103  -5.267   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.008  -6.513   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.437  -5.267   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.342  -6.513   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.874  -6.352   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.779  -7.598   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.152  -9.005   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.310  -7.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.216  -8.683   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.747  -8.522   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.652  -9.768   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.184  -9.607   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -12.089 -10.853   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -11.463 -12.260   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.810  -8.200   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -13.342  -8.039   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -10.905  -6.954   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -11.531  -5.547   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -10.626  -4.302   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.373  -7.115   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.913  -3.803   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.667  -2.898   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.423  -1.556   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.963  -1.540   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.747  -2.865   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.991  -4.207   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.287  -2.849   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.089  -1.556   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.695  -0.230   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.235  -0.246   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.019   1.079   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.559   1.063   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.315  -0.279   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.854  -0.295   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.638   1.031   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -7.610  -1.637   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.263   2.421   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.047   3.746   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.586   3.730   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.342   2.388   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.370   5.056   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -0.723   2.437   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.033   3.779   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       0.061   1.111   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       1.601   1.127   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       2.357   2.469   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.573   3.795   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       3.897   2.485   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       6.758  -0.393   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.222   0.083   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       9.367  -0.947   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      10.831  -0.472   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   62                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   60                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   33                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   32                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   31                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   21                                                       
CONECT   32   14   33                                                       
CONECT   33   32   11   34   39                                             
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   33   40                                                       
CONECT   40   39   41   55                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   42   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   48   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   40   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60    5   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61    3   63                                                  
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  132    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₈O₂₂

Average Mass

892.8130 Da

Monoisotopic Mass

892.26372 Da

IUPAC Name

[(2R,3R,4S,5S)-5-[(acetyloxy)methyl]-5-{[(2R,3R,4S,5S,6R)-3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)O[C@H]2[C@H](O)[C@@H](COC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)O[C@@]2(COC(C)=O)O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@H]2OC(C)=O)=CC=C1O

InChI Identifier

InChI=1S/C41H48O22/c1-20(42)55-18-31-37(58-22(3)44)36(51)38(59-23(4)45)40(60-31)63-41(19-57-21(2)43)39(61-33(48)13-9-24-8-11-26(46)27(14-24)52-5)35(50)30(62-41)17-56-32(47)12-10-25-15-28(53-6)34(49)29(16-25)54-7/h8-16,30-31,35-40,46,49-51H,17-19H2,1-7H3/b12-10+,13-9+/t30-,31-,35-,36+,37-,38-,39+,40-,41+/m1/s1

InChI Key

ZJJASXKWRABDMH-KEEUXCKKSA-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

Species Name	Source	Reference
Polygala tenuifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
C-glycosyl compound
Disaccharide
Glycosyl compound
O-glycosyl compound
Methoxyphenol
M-dimethoxybenzene
Dimethoxybenzene
Anisole
Phenoxy compound
Methoxybenzene
Phenol ether
Styrene
Phenol
Alkyl aryl ether
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Ketal
Benzenoid
Oxane
Fatty acyl
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Alcohol
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	2.84	ALOGPS
logP	2.22	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.19	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	294.1 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	207.87 m³·mol⁻¹	ChemAxon
Polarizability	88 Å³	ChemAxon
Number of Rings	4	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

52083497

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86278272

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ikeya Y, Sugama K, Maruno M: Xanthone C-glycoside and acylated sugar from Polygala tenuifolia. Chem Pharm Bull (Tokyo). 1994 Nov;42(11):2305-8. doi: 10.1248/cpb.42.2305. [PubMed:7859329 ]
LOTUS database [Link]

Showing NP-Card for tenuifoliside e (NP0143128)

MOL for NP0143128 (tenuifoliside e)

3D MOL for NP0143128 (tenuifoliside e)

3D SDF for NP0143128 (tenuifoliside e)

3D-SDF for NP0143128 (tenuifoliside e)

PDB for NP0143128 (tenuifoliside e)

3D PDB for NP0143128 (tenuifoliside e)

SMILES for NP0143128 (tenuifoliside e)

INCHI for NP0143128 (tenuifoliside e)

Structure for NP0143128 (tenuifoliside e)

3D Structure for NP0143128 (tenuifoliside e)