NP-MRD: Showing NP-Card for Galloylpaeoniflorin (NP0072909)

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Record Information

Version

2.0

Created at

2022-04-28 18:11:19 UTC

Updated at

2022-04-28 18:11:19 UTC

NP-MRD ID

NP0072909

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Galloylpaeoniflorin

Description

Galloylpaeoniflorin belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Galloylpaeoniflorin is found in Paeonia hybrida, Paeonia suffruticosa ANDREWS and Paeonia tenuifolia. Galloylpaeoniflorin was first documented in 2021 (PMID: 34094615). Based on a literature review a small amount of articles have been published on galloylpaeoniflorin (PMID: 35431951) (PMID: 35291502) (PMID: 34506940) (PMID: 33897430).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220112D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304282220112D          

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   -1.0425    2.9010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2813    3.2190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3748    2.7188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2695    1.9005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360    3.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    3.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024    4.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585    3.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077    4.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516    5.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568    6.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181    6.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9741    6.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    5.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353    6.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    7.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9008    6.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761    4.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986    3.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090    1.7647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  1  0  0  0
 12 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 20  1  0  0  0  0
 17 21  1  1  0  0  0
 13 22  1  1  0  0  0
 12 23  1  6  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  0  0  0  0
 36 42  1  0  0  0  0
 27 43  1  6  0  0  0
 26 44  1  1  0  0  0
 25 45  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0072909

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)C4=CC=CC=C4)[C@H]3C[C@]21O[C@@H]1O[C@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H32O15/c1-27-11-29(39)18-9-30(27,28(18,26(44-27)45-29)12-41-23(37)13-5-3-2-4-6-13)43-25-22(36)21(35)20(34)17(42-25)10-40-24(38)14-7-15(31)19(33)16(32)8-14/h2-8,17-18,20-22,25-26,31-36,39H,9-12H2,1H3/t17-,18-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1

> <INCHI_KEY>
KLFIUQCKSSAFFU-QHOIGUMUSA-N

> <FORMULA>
C30H32O15

> <MOLECULAR_WEIGHT>
632.571

> <EXACT_MASS>
632.17412033

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
59.729691095097934

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(1R,2S,3R,5R,6R,8S)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0^{2,5}.0^{3,8}]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
1.1980539083333337

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.095096978337565

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.10774166068763

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490929336396656

> <JCHEM_POLAR_SURFACE_AREA>
231.12999999999997

> <JCHEM_REFRACTIVITY>
145.06840000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(1R,2S,3R,5R,6R,8S)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0^{2,5}.0^{3,8}]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.396   0.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.037   1.496   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.571   1.641   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.212   3.041   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.320   4.296   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.745   3.186   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.386   4.586   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.919   4.731   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.811   3.476   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.170   2.076   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.637   1.931   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.110   0.493   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.505  -1.008   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.056  -2.212   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.524  -1.441   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.433  -1.071   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.404  -1.834   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.576   0.177   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.414   1.498   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.859  -2.271   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.084  -3.216   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.363   0.271   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.114   1.427   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.918   2.954   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.142   3.888   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.946   5.415   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.525   6.009   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.700   5.075   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.503   3.548   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.121   5.669   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.317   7.196   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.738   7.790   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.962   6.856   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.934   9.317   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.710  10.251   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.906  11.778   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.327  12.372   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.552  11.438   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.355   9.911   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.973  12.032   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.523  13.899   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.681  12.712   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.329   7.536   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -3.171   6.349   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -3.563   3.294   0.000  0.00  0.00           O+0
CONECT    1    2   12   15   18                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    1   13   19   23                                             
CONECT   13   12   14   20   22                                             
CONECT   14   13   15                                                       
CONECT   15   14    1   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20   21                                             
CONECT   18   17    1   19                                                  
CONECT   19   18   12                                                       
CONECT   20   17   13                                                       
CONECT   21   17                                                            
CONECT   22   13                                                            
CONECT   23   12   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   45                                                  
CONECT   26   25   27   44                                                  
CONECT   27   26   28   43                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38                                                            
CONECT   41   37                                                            
CONECT   42   36                                                            
CONECT   43   27                                                            
CONECT   44   26                                                            
CONECT   45   25                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Value	Source
Galloyl-paeoniflorin	MeSH

Chemical Formula

C₃₀H₃₂O₁₅

Average Mass

632.5710 Da

Monoisotopic Mass

632.17412 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-{[(1R,2S,3R,5R,6R,8S)-2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0^{2,5}.0^{3,8}]decan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)C4=CC=CC=C4)[C@H]3C[C@]21O[C@@H]1O[C@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C30H32O15/c1-27-11-29(39)18-9-30(27,28(18,26(44-27)45-29)12-41-23(37)13-5-3-2-4-6-13)43-25-22(36)21(35)20(34)17(42-25)10-40-24(38)14-7-15(31)19(33)16(32)8-14/h2-8,17-18,20-22,25-26,31-36,39H,9-12H2,1H3/t17-,18-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1

InChI Key

KLFIUQCKSSAFFU-QHOIGUMUSA-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
Paeonia hybrida	Plant	KNApSAcK
Paeonia suffruticosa	Plant	KNApSAcK
Paeonia tenuifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
O-glycosyl compound
Glycosyl compound
Monoterpenoid
Nopinane monoterpenoid
Pinane monoterpenoid
Benzoate ester
Aromatic monoterpenoid
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
Furofuran
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxepane
Benzenoid
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Meta-dioxane
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.92	ALOGPS
logP	1.2	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	231.13 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	145.07 m³·mol⁻¹	ChemAxon
Polarizability	59.73 Å³	ChemAxon
Number of Rings	7	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

C00032987

Chemspider ID

33823973

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101604718

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sang X, Ying J, Wan X, Han X, Shan Q, Lyu Q, Yang Q, Wang K, Hao M, Liu E, Cao G: Screening of Bioactive Fraction of Radix Paeoniae Alba and Enhancing Anti-Allergic Asthma by Stir-Frying Through Regulating PI3K/AKT Signaling Pathway. Front Pharmacol. 2022 Mar 31;13:863403. doi: 10.3389/fphar.2022.863403. eCollection 2022. [PubMed:35431951 ]
Yamagaki T, Sugahara K, Fujikawa K, Washida K: Fragmentation and Ionization Efficiency of Positional and Functional Isomers of Paeoniflorin Derivatives in Matrix-Assisted Laser Desorption/Ionization Time-of-Flight Mass Spectrometry. Mass Spectrom (Tokyo). 2022;11(1):A0101. doi: 10.5702/massspectrometry.A0101. Epub 2022 Feb 28. [PubMed:35291502 ]
Chu C, Li J, Yang F, Yang K, Liu B, Tong S, Yan J, Chen S: A novel high-resolution monophenolase/diphenolase/radical scavenging profiling for the rapid screening of natural whitening candidates from Peaonia lactiflora root and their mechanism study with molecular docking. J Ethnopharmacol. 2022 Jan 10;282:114607. doi: 10.1016/j.jep.2021.114607. Epub 2021 Sep 8. [PubMed:34506940 ]
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Showing NP-Card for Galloylpaeoniflorin (NP0072909)

MOL for NP0072909 (Galloylpaeoniflorin)

3D MOL for NP0072909 (Galloylpaeoniflorin)

3D SDF for NP0072909 (Galloylpaeoniflorin)

3D-SDF for NP0072909 (Galloylpaeoniflorin)

PDB for NP0072909 (Galloylpaeoniflorin)

3D PDB for NP0072909 (Galloylpaeoniflorin)

SMILES for NP0072909 (Galloylpaeoniflorin)

INCHI for NP0072909 (Galloylpaeoniflorin)

Structure for NP0072909 (Galloylpaeoniflorin)

3D Structure for NP0072909 (Galloylpaeoniflorin)