NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6s)-6-({9-[(benzoyloxy)methyl]-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.0³,⁹]nonan-1-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate (NP0288060)

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Record Information

Version

2.0

Created at

2022-09-09 17:36:22 UTC

Updated at

2022-09-09 17:36:22 UTC

NP-MRD ID

NP0288060

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6s)-6-({9-[(benzoyloxy)methyl]-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.0³,⁹]nonan-1-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

Description

PAEONIDANIN A 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. [(2r,3s,4s,5r,6s)-6-({9-[(benzoyloxy)methyl]-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.0³,⁹]nonan-1-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate is found in Paeonia lactiflora. Based on a literature review very few articles have been published on PAEONIDANIN A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092219362D          

 43 48  0  0  1  0            999 V2000
   -1.5643    0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8187   -0.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620    0.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756    1.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    1.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    0.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    0.3008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487   -0.3536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3485   -0.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235   -0.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7234   -0.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2983   -1.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3231   -0.1367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8278   -4.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1990   -3.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 31 32  1  1  0  0  0
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  3 33  1  0  0  0  0
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 35 36  1  0  0  0  0
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 36 38  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
M  END

     RDKit          3D

 77 82  0  0  0  0  0  0  0  0999 V2000
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    2.4212   -3.1395   -2.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4848   -2.0921    1.6150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7060   -2.6849    1.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2436    1.4355   -0.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3371    0.2662   -2.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43 77  1  0
M  END


  Mrv1652309092219362D          

 43 48  0  0  1  0            999 V2000
   -1.5643    0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8187   -0.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1722    0.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3485   -0.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235   -0.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.8231   -2.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0233   -2.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4483   -2.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986   -1.5368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2736   -2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988   -1.7390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6739   -2.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3238   -1.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5239   -1.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   -0.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588   -1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -1.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934   -2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823   -3.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -3.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -4.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -4.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168   -4.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -3.1202    0.0000 C   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
  5  7  1  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  1  0  0  0
 12 33  1  0  0  0  0
  3 33  1  0  0  0  0
 10 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0288060

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1OC2(C)CC(=O)C3CC2(O[C@@H]2O[C@H](COC(=O)C4=CC=CC=C4)[C@@H](O)[C@H](O)[C@H]2O)C13COC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H34O12/c1-29-14-20(32)19-13-31(29,30(19,28(38-2)43-29)16-40-26(37)18-11-7-4-8-12-18)42-27-24(35)23(34)22(33)21(41-27)15-39-25(36)17-9-5-3-6-10-17/h3-12,19,21-24,27-28,33-35H,13-16H2,1-2H3/t19?,21-,22-,23+,24-,27+,28?,29?,30?,31?/m1/s1

> <INCHI_KEY>
FHQISCVSTDQXSV-OARMZRQXSA-N

> <FORMULA>
C31H34O12

> <MOLECULAR_WEIGHT>
598.601

> <EXACT_MASS>
598.205026535

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
59.231791631805415

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-({9-[(benzoyloxy)methyl]-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.0^{3,9}]nonan-1-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

> <JCHEM_LOGP>
2.298079917000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.65820795685525

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.06473163699741

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649092933625517

> <JCHEM_POLAR_SURFACE_AREA>
167.28

> <JCHEM_REFRACTIVITY>
145.2425

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-({9-[(benzoyloxy)methyl]-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.0^{3,9}]nonan-1-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.920   0.140   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.528  -0.581   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.078  -0.070   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.302   1.496   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.867   1.793   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.448   3.361   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.410   2.190   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.227   0.839   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.921   0.657   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.236  -0.412   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.453  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.248   0.244   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.570   0.562   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.758  -0.660   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.251  -0.283   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.324  -1.387   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.817  -1.010   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.890  -2.114   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.383  -1.737   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.803  -0.255   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.457  -2.841   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.950  -2.464   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.023  -3.568   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.603  -5.050   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.110  -5.427   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.037  -4.323   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.904  -2.869   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.977  -3.973   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.411  -3.246   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.991  -4.728   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.338  -2.142   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.845  -2.519   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.462  -0.867   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.230  -2.591   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.015  -3.724   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.361  -5.225   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.834  -5.675   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.765  -6.275   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.419  -7.775   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.545  -8.826   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.018  -8.375   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.364  -6.875   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.238  -5.824   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   33                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7   12                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   33                                                  
CONECT   11   10   12                                                       
CONECT   12   11    5   13   33                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   31                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   16   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   14   32                                                  
CONECT   32   31                                                            
CONECT   33   12    3   10   34                                             
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₄O₁₂

Average Mass

598.6010 Da

Monoisotopic Mass

598.20503 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-({9-[(benzoyloxy)methyl]-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.0^{3,9}]nonan-1-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

Traditional Name

[(2R,3S,4S,5R,6S)-6-({9-[(benzoyloxy)methyl]-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.0^{3,9}]nonan-1-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

CAS Registry Number

Not Available

SMILES

COC1OC2(C)CC(=O)C3CC2(O[C@@H]2O[C@H](COC(=O)C4=CC=CC=C4)[C@@H](O)[C@H](O)[C@H]2O)C13COC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C31H34O12/c1-29-14-20(32)19-13-31(29,30(19,28(38-2)43-29)16-40-26(37)18-11-7-4-8-12-18)42-27-24(35)23(34)22(33)21(41-27)15-39-25(36)17-9-5-3-6-10-17/h3-12,19,21-24,27-28,33-35H,13-16H2,1-2H3/t19?,21-,22-,23+,24-,27+,28?,29?,30?,31?/m1/s1

InChI Key

FHQISCVSTDQXSV-OARMZRQXSA-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
Paeonia lactiflora	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
O-glycosyl compound
Glycosyl compound
Monoterpenoid
Nopinane monoterpenoid
Pinane monoterpenoid
Benzoate ester
Aromatic monoterpenoid
Benzoic acid or derivatives
Benzoyl
Oxepane
Benzenoid
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Tetrahydrofuran
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	2.3	ChemAxon
pKa (Strongest Acidic)	12.06	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	167.28 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	145.24 m³·mol⁻¹	ChemAxon
Polarizability	59.23 Å³	ChemAxon
Number of Rings	6	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

C00048037

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102417824

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6s)-6-({9-[(benzoyloxy)methyl]-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.0³,⁹]nonan-1-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate (NP0288060)

MOL for NP0288060 ([(2r,3s,4s,5r,6s)-6-({9-[(benzoyloxy)methyl]-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.0³,⁹]nonan-1-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

3D MOL for NP0288060 ([(2r,3s,4s,5r,6s)-6-({9-[(benzoyloxy)methyl]-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.0³,⁹]nonan-1-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

3D SDF for NP0288060 ([(2r,3s,4s,5r,6s)-6-({9-[(benzoyloxy)methyl]-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.0³,⁹]nonan-1-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

3D-SDF for NP0288060 ([(2r,3s,4s,5r,6s)-6-({9-[(benzoyloxy)methyl]-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.0³,⁹]nonan-1-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

PDB for NP0288060 ([(2r,3s,4s,5r,6s)-6-({9-[(benzoyloxy)methyl]-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.0³,⁹]nonan-1-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

3D PDB for NP0288060 ([(2r,3s,4s,5r,6s)-6-({9-[(benzoyloxy)methyl]-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.0³,⁹]nonan-1-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

SMILES for NP0288060 ([(2r,3s,4s,5r,6s)-6-({9-[(benzoyloxy)methyl]-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.0³,⁹]nonan-1-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

INCHI for NP0288060 ([(2r,3s,4s,5r,6s)-6-({9-[(benzoyloxy)methyl]-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.0³,⁹]nonan-1-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

Structure for NP0288060 ([(2r,3s,4s,5r,6s)-6-({9-[(benzoyloxy)methyl]-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.0³,⁹]nonan-1-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

3D Structure for NP0288060 ([(2r,3s,4s,5r,6s)-6-({9-[(benzoyloxy)methyl]-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.0³,⁹]nonan-1-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)