NP-MRD: Showing NP-Card for [(3s,5r,6s)-3-[(1r)-5,7-dioxatricyclo[4.2.1.0³,⁹]nona-3,6(9)-dien-1-yloxy]-5,6-dihydroxy-4-methyl-1-[(3,4,5-trihydroxycyclohex-2-ene-1-carbonyloxy)methyl]-2-oxabicyclo[2.2.1]heptan-3-yl]methyl 2,3,4-trihydroxybenzoate (NP0249799)

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Record Information

Version

2.0

Created at

2022-09-07 12:27:42 UTC

Updated at

2022-09-07 12:27:43 UTC

NP-MRD ID

NP0249799

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(3s,5r,6s)-3-[(1r)-5,7-dioxatricyclo[4.2.1.0³,⁹]nona-3,6(9)-dien-1-yloxy]-5,6-dihydroxy-4-methyl-1-[(3,4,5-trihydroxycyclohex-2-ene-1-carbonyloxy)methyl]-2-oxabicyclo[2.2.1]heptan-3-yl]methyl 2,3,4-trihydroxybenzoate

Description

Galloyloxypaeoniflorin belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. [(3s,5r,6s)-3-[(1r)-5,7-dioxatricyclo[4.2.1.0³,⁹]nona-3,6(9)-dien-1-yloxy]-5,6-dihydroxy-4-methyl-1-[(3,4,5-trihydroxycyclohex-2-ene-1-carbonyloxy)methyl]-2-oxabicyclo[2.2.1]heptan-3-yl]methyl 2,3,4-trihydroxybenzoate is found in Medicago truncatula, Paeonia lactiflora, Paeonia obovata and Paeonia suffruticosa. [(3s,5r,6s)-3-[(1r)-5,7-dioxatricyclo[4.2.1.0³,⁹]nona-3,6(9)-dien-1-yloxy]-5,6-dihydroxy-4-methyl-1-[(3,4,5-trihydroxycyclohex-2-ene-1-carbonyloxy)methyl]-2-oxabicyclo[2.2.1]heptan-3-yl]methyl 2,3,4-trihydroxybenzoate was first documented in 2006 (PMID: 17111832). Based on a literature review a small amount of articles have been published on Galloyloxypaeoniflorin (PMID: 25230378) (PMID: 35851114) (PMID: 24377852).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072214272D          

 46 52  0  0  1  0            999 V2000
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   -2.7827    0.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309072214272D          

 46 52  0  0  1  0            999 V2000
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   -4.7194    1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5218    1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0889    1.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7572    0.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5597    0.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1901   -0.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4255   -1.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876   -0.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485   -0.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814   -1.5701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4628   -1.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262   -0.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082    0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269   -0.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716    0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537    1.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171    1.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985    2.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619    3.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978    2.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710    1.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830   -1.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961   -1.1901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2981   -0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819    0.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298    0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    0.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492   -0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519   -1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228   -1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863   -1.9532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4888   -2.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   -2.5523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3546   -3.3431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 19 33  1  1  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 37 41  2  0  0  0  0
 34 41  1  0  0  0  0
 40 42  1  0  0  0  0
 34 42  1  0  0  0  0
  4 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
  2 45  1  0  0  0  0
 45 46  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0249799

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CC(COC(=O)C3CC(O)C(O)C(O)=C3)(O[C@@]1(COC(=O)C1=CC=C(O)C(O)=C1O)O[C@@]13CC4=COC(OC1)=C34)[C@@H](O)[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C30H32O16/c1-27-8-29(23(38)22(27)37,10-42-24(39)12-4-16(32)20(35)17(33)5-12)46-30(27,45-28-6-13-7-41-26(18(13)28)44-9-28)11-43-25(40)14-2-3-15(31)21(36)19(14)34/h2-4,7,12,17,20,22-23,31-38H,5-6,8-11H2,1H3/t12?,17?,20?,22-,23-,27?,28-,29?,30+/m0/s1

> <INCHI_KEY>
PRUKRWUTUBERIO-IFPUPTAISA-N

> <FORMULA>
C30H32O16

> <MOLECULAR_WEIGHT>
648.57

> <EXACT_MASS>
648.16903495

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
61.51280724422732

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3S,5R,6S)-3-[(1R)-5,7-dioxatricyclo[4.2.1.0^{3,9}]nona-3,6(9)-dien-1-yloxy]-5,6-dihydroxy-4-methyl-1-[(3,4,5-trihydroxycyclohex-2-ene-1-carbonyloxy)methyl]-2-oxabicyclo[2.2.1]heptan-3-yl]methyl 2,3,4-trihydroxybenzoate

> <JCHEM_LOGP>
0.4659839070000007

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.534971998030823

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.779885644561844

> <JCHEM_PKA_STRONGEST_BASIC>
-3.22477439415883

> <JCHEM_POLAR_SURFACE_AREA>
255.26999999999992

> <JCHEM_REFRACTIVITY>
148.6419

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,5R,6S)-3-[(1R)-5,7-dioxatricyclo[4.2.1.0^{3,9}]nona-3,6(9)-dien-1-yloxy]-5,6-dihydroxy-4-methyl-1-[(3,4,5-trihydroxycyclohex-2-ene-1-carbonyloxy)methyl]-2-oxabicyclo[2.2.1]heptan-3-yl]methyl 2,3,4-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.399  -5.525   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.458  -4.407   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.796  -3.553   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.575  -2.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.634  -1.051   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.194   0.425   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.253   1.543   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.814   3.019   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -7.751   1.186   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.810   2.304   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.307   1.947   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -11.366   3.065   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -10.747   0.471   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -12.245   0.113   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -9.688  -0.648   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -10.128  -2.124   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.190  -0.290   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.077  -1.812   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.019  -2.931   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.864  -1.912   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.169  -0.402   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.629   0.088   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.783  -0.931   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.934   1.598   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.394   2.088   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.699   3.598   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.544   4.617   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.849   6.126   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.084   4.126   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.929   5.145   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.779   2.617   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.319   2.126   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.528  -3.318   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.553  -2.221   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.557  -1.078   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.153   0.347   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.736   0.153   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.322   0.350   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.012  -1.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.897  -2.222   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.728  -1.330   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.723  -3.323   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.015  -3.646   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.512  -4.003   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.956  -4.764   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.395  -6.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19   45                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   18   43                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    9                                                       
CONECT   18    4   19                                                       
CONECT   19   18    2   20   33                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24   32                                                  
CONECT   32   31                                                            
CONECT   33   19   34                                                       
CONECT   34   33   35   41   42                                             
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40   37   34                                                  
CONECT   42   40   34                                                       
CONECT   43    4   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43    2   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

View in JSmol

Synonyms

Value	Source
Galloyloxy-paeoniflorin	MeSH
Galloyl-oxypaeoniflorin	MeSH

Chemical Formula

C₃₀H₃₂O₁₆

Average Mass

648.5700 Da

Monoisotopic Mass

648.16903 Da

IUPAC Name

[(3S,5R,6S)-3-[(1R)-5,7-dioxatricyclo[4.2.1.0^{3,9}]nona-3,6(9)-dien-1-yloxy]-5,6-dihydroxy-4-methyl-1-[(3,4,5-trihydroxycyclohex-2-ene-1-carbonyloxy)methyl]-2-oxabicyclo[2.2.1]heptan-3-yl]methyl 2,3,4-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC12CC(COC(=O)C3CC(O)C(O)C(O)=C3)(O[C@@]1(COC(=O)C1=CC=C(O)C(O)=C1O)O[C@@]13CC4=COC(OC1)=C34)[C@@H](O)[C@@H]2O

InChI Identifier

InChI=1S/C30H32O16/c1-27-8-29(23(38)22(27)37,10-42-24(39)12-4-16(32)20(35)17(33)5-12)46-30(27,45-28-6-13-7-41-26(18(13)28)44-9-28)11-43-25(40)14-2-3-15(31)21(36)19(14)34/h2-4,7,12,17,20,22-23,31-38H,5-6,8-11H2,1H3/t12?,17?,20?,22-,23-,27?,28-,29?,30+/m0/s1

InChI Key

PRUKRWUTUBERIO-IFPUPTAISA-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
Medicago truncatula	LOTUS Database	35616633
Paeonia lactiflora	LOTUS Database	35616633
Paeonia obovata	LOTUS Database	35616633
Paeonia suffruticosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

p-Hydroxybenzoic acid alkyl esters

Alternative Parents

Substituents

P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Salicylic acid or derivatives
5-unsubstituted pyrrogallol
Pyrogallol derivative
Benzenetriol
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Ketal
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Vinylogous acid
Tetrahydrofuran
Furan
Cyclic alcohol
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Enol
Ether
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
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	0.47	ChemAxon
pKa (Strongest Acidic)	6.78	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	255.27 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	148.64 m³·mol⁻¹	ChemAxon
Polarizability	61.51 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

Not Available

Chemspider ID

2300214

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3036133

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xiao C, Wu M, Chen Y, Zhang Y, Zhao X, Zheng X: Revealing metabolomic variations in Cortex Moutan from different root parts using HPLC-MS method. Phytochem Anal. 2015 Jan-Feb;26(1):86-93. doi: 10.1002/pca.2539. Epub 2014 Sep 17. [PubMed:25230378 ]
Xu SJ, Yang L, Zhang M, Wang ZT: [Rapid identification of compounds in cortex moutan by liquid chromatography-tandem mass spectrometry]. Yao Xue Xue Bao. 2006 Sep;41(9):852-6. [PubMed:17111832 ]
Li J, Chen TT, Sun NN, Yang B, Zhang MT, Yin SY, Zhang ZB, Zhang SC, Jia XB, Feng L: [Role and mechanism of Cortex Moutan components in inhibiting production of toxic advanced glycation end products (AGEs)]. Zhongguo Zhong Yao Za Zhi. 2022 Jun;47(12):3215-3223. doi: 10.19540/j.cnki.cjcmm.20211208.301. [PubMed:35851114 ]
Song WH, Cheng ZH, Chen DF: Anticomplement monoterpenoid glucosides from the root bark of Paeonia suffruticosa. J Nat Prod. 2014 Jan 24;77(1):42-8. doi: 10.1021/np400571x. Epub 2013 Dec 30. [PubMed:24377852 ]
LOTUS database [Link]

Showing NP-Card for [(3s,5r,6s)-3-[(1r)-5,7-dioxatricyclo[4.2.1.0³,⁹]nona-3,6(9)-dien-1-yloxy]-5,6-dihydroxy-4-methyl-1-[(3,4,5-trihydroxycyclohex-2-ene-1-carbonyloxy)methyl]-2-oxabicyclo[2.2.1]heptan-3-yl]methyl 2,3,4-trihydroxybenzoate (NP0249799)

MOL for NP0249799 ([(3s,5r,6s)-3-[(1r)-5,7-dioxatricyclo[4.2.1.0³,⁹]nona-3,6(9)-dien-1-yloxy]-5,6-dihydroxy-4-methyl-1-[(3,4,5-trihydroxycyclohex-2-ene-1-carbonyloxy)methyl]-2-oxabicyclo[2.2.1]heptan-3-yl]methyl 2,3,4-trihydroxybenzoate)

3D MOL for NP0249799 ([(3s,5r,6s)-3-[(1r)-5,7-dioxatricyclo[4.2.1.0³,⁹]nona-3,6(9)-dien-1-yloxy]-5,6-dihydroxy-4-methyl-1-[(3,4,5-trihydroxycyclohex-2-ene-1-carbonyloxy)methyl]-2-oxabicyclo[2.2.1]heptan-3-yl]methyl 2,3,4-trihydroxybenzoate)

3D SDF for NP0249799 ([(3s,5r,6s)-3-[(1r)-5,7-dioxatricyclo[4.2.1.0³,⁹]nona-3,6(9)-dien-1-yloxy]-5,6-dihydroxy-4-methyl-1-[(3,4,5-trihydroxycyclohex-2-ene-1-carbonyloxy)methyl]-2-oxabicyclo[2.2.1]heptan-3-yl]methyl 2,3,4-trihydroxybenzoate)

3D-SDF for NP0249799 ([(3s,5r,6s)-3-[(1r)-5,7-dioxatricyclo[4.2.1.0³,⁹]nona-3,6(9)-dien-1-yloxy]-5,6-dihydroxy-4-methyl-1-[(3,4,5-trihydroxycyclohex-2-ene-1-carbonyloxy)methyl]-2-oxabicyclo[2.2.1]heptan-3-yl]methyl 2,3,4-trihydroxybenzoate)

PDB for NP0249799 ([(3s,5r,6s)-3-[(1r)-5,7-dioxatricyclo[4.2.1.0³,⁹]nona-3,6(9)-dien-1-yloxy]-5,6-dihydroxy-4-methyl-1-[(3,4,5-trihydroxycyclohex-2-ene-1-carbonyloxy)methyl]-2-oxabicyclo[2.2.1]heptan-3-yl]methyl 2,3,4-trihydroxybenzoate)

3D PDB for NP0249799 ([(3s,5r,6s)-3-[(1r)-5,7-dioxatricyclo[4.2.1.0³,⁹]nona-3,6(9)-dien-1-yloxy]-5,6-dihydroxy-4-methyl-1-[(3,4,5-trihydroxycyclohex-2-ene-1-carbonyloxy)methyl]-2-oxabicyclo[2.2.1]heptan-3-yl]methyl 2,3,4-trihydroxybenzoate)

SMILES for NP0249799 ([(3s,5r,6s)-3-[(1r)-5,7-dioxatricyclo[4.2.1.0³,⁹]nona-3,6(9)-dien-1-yloxy]-5,6-dihydroxy-4-methyl-1-[(3,4,5-trihydroxycyclohex-2-ene-1-carbonyloxy)methyl]-2-oxabicyclo[2.2.1]heptan-3-yl]methyl 2,3,4-trihydroxybenzoate)

INCHI for NP0249799 ([(3s,5r,6s)-3-[(1r)-5,7-dioxatricyclo[4.2.1.0³,⁹]nona-3,6(9)-dien-1-yloxy]-5,6-dihydroxy-4-methyl-1-[(3,4,5-trihydroxycyclohex-2-ene-1-carbonyloxy)methyl]-2-oxabicyclo[2.2.1]heptan-3-yl]methyl 2,3,4-trihydroxybenzoate)

Structure for NP0249799 ([(3s,5r,6s)-3-[(1r)-5,7-dioxatricyclo[4.2.1.0³,⁹]nona-3,6(9)-dien-1-yloxy]-5,6-dihydroxy-4-methyl-1-[(3,4,5-trihydroxycyclohex-2-ene-1-carbonyloxy)methyl]-2-oxabicyclo[2.2.1]heptan-3-yl]methyl 2,3,4-trihydroxybenzoate)

3D Structure for NP0249799 ([(3s,5r,6s)-3-[(1r)-5,7-dioxatricyclo[4.2.1.0³,⁹]nona-3,6(9)-dien-1-yloxy]-5,6-dihydroxy-4-methyl-1-[(3,4,5-trihydroxycyclohex-2-ene-1-carbonyloxy)methyl]-2-oxabicyclo[2.2.1]heptan-3-yl]methyl 2,3,4-trihydroxybenzoate)