NP-MRD: Showing NP-Card for [3,4-bis({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0158642)

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Record Information

Version

2.0

Created at

2022-09-02 16:16:21 UTC

Updated at

2022-09-02 16:16:21 UTC

NP-MRD ID

NP0158642

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[3,4-bis({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

[3,4-Bis({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. [3,4-bis({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Smilax riparia. [3,4-Bis({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161519262D          

 62 66  0  0  0  0            999 V2000
   -7.2059   -3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3854   -3.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0499   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2294   -4.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8938   -5.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0733   -5.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378   -6.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173   -6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817   -6.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324   -5.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1270   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -4.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   -3.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3020   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1526   -6.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3787   -5.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3553   -5.0458    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  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 31  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
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 35 43  1  0  0  0  0
 29 44  1  0  0  0  0
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 55 58  2  0  0  0  0
 50 58  1  0  0  0  0
  5 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
  3 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END

     RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
   -0.7961   -5.1640   -7.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364   -4.8737   -8.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688   -3.7518   -8.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   -2.6899   -8.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1265   -1.5409   -8.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115   -0.4284   -7.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -0.4610   -6.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212    0.6812   -5.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497    1.6819   -6.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    0.7137   -4.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623    1.8441   -3.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865    1.6734   -1.9336 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.5205   -0.3729   -0.9843 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004161519262D          

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M  END
> <DATABASE_ID>
NP0158642

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OCC2OC(CO)(OC3OC(CO)C(O)C(O)C3O)C(OC(=O)C=CC3=CC=C(O)C(OC)=C3)C2OC(=O)C=CC2=CC=C(O)C(OC)=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H46O20/c1-54-28-16-22(4-10-25(28)45)7-13-33(48)57-20-32-39(59-34(49)14-8-23-5-11-26(46)29(17-23)55-2)40(60-35(50)15-9-24-6-12-27(47)30(18-24)56-3)42(21-44,61-32)62-41-38(53)37(52)36(51)31(19-43)58-41/h4-18,31-32,36-41,43-47,51-53H,19-21H2,1-3H3

> <INCHI_KEY>
QKDVORUGRIVQPJ-UHFFFAOYSA-N

> <FORMULA>
C42H46O20

> <MOLECULAR_WEIGHT>
870.81

> <EXACT_MASS>
870.258243881

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
87.2968870515589

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,4-bis({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.1891274283333333

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.866352899910714

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.389925951966296

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849128024515

> <JCHEM_POLAR_SURFACE_AREA>
296.12

> <JCHEM_REFRACTIVITY>
212.8095

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4-bis({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0     -13.451  -6.766   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -11.919  -6.927   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -11.293  -8.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.761  -8.495   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.135  -9.902   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.604 -10.063   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.977 -11.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.446 -11.631   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.819 -13.037   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.540 -10.385   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.009 -10.546   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.104  -9.300   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.580  -7.835   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.364  -5.786   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.870  -6.106   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.303  -5.786   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.779  -4.321   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.285  -4.001   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.761  -2.536   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.268  -2.216   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.744  -0.751   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.731  -1.392   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.207   0.073   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.225  -1.712   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.806  -0.567   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.251  -3.176   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.758  -3.497   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.088  -7.835   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.377  -7.359   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.521  -8.390   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.201  -9.896   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.986  -7.914   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.130  -8.944   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.810 -10.451   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.955 -11.481   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.634 -12.987   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.170 -13.463   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.850 -14.970   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.025 -12.433   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.561 -12.909   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.241 -14.415   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.346 -10.927   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.564  -9.300   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.342 -10.546   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.285 -11.953   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.816 -12.114   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.620 -13.198   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.006 -14.605   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.899 -15.851   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.431 -15.690   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.336 -16.936   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.710 -18.343   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       3.615 -19.589   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       1.178 -18.504   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       0.552 -19.911   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -0.980 -20.072   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.273 -17.258   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -10.040 -11.148   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -11.572 -10.987   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -12.198  -9.580   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -13.730  -9.419   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   61                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   59                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   44                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17   29                                             
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   18   28                                                  
CONECT   28   27                                                            
CONECT   29   14   30   44                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   43                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   35                                                       
CONECT   44   29   12   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   58                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   58                                                  
CONECT   56   55   57                                                       
CONECT   57   56                                                            
CONECT   58   55   50                                                       
CONECT   59    5   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60    3   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  132    0
END

View in JSmol

Synonyms

Value	Source
[3,4-Bis({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₂H₄₆O₂₀

Average Mass

870.8100 Da

Monoisotopic Mass

870.25824 Da

IUPAC Name

[3,4-bis({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

[3,4-bis({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OCC2OC(CO)(OC3OC(CO)C(O)C(O)C3O)C(OC(=O)C=CC3=CC=C(O)C(OC)=C3)C2OC(=O)C=CC2=CC=C(O)C(OC)=C2)=CC=C1O

InChI Identifier

InChI=1S/C42H46O20/c1-54-28-16-22(4-10-25(28)45)7-13-33(48)57-20-32-39(59-34(49)14-8-23-5-11-26(46)29(17-23)55-2)40(60-35(50)15-9-24-6-12-27(47)30(18-24)56-3)42(21-44,61-32)62-41-38(53)37(52)36(51)31(19-43)58-41/h4-18,31-32,36-41,43-47,51-53H,19-21H2,1-3H3

InChI Key

QKDVORUGRIVQPJ-UHFFFAOYSA-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
Smilax riparia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
C-glycosyl compound
Disaccharide
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Tricarboxylic acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Ketal
Fatty acid ester
Phenol
Benzenoid
Monocyclic benzene moiety
Fatty acyl
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Ether
Acetal
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Alcohol
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
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	2.7	ALOGPS
logP	3.19	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.39	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	296.12 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	212.81 m³·mol⁻¹	ChemAxon
Polarizability	87.3 Å³	ChemAxon
Number of Rings	5	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

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

78072352

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [3,4-bis({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0158642)

MOL for NP0158642 ([3,4-bis({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0158642 ([3,4-bis({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0158642 ([3,4-bis({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0158642 ([3,4-bis({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0158642 ([3,4-bis({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0158642 ([3,4-bis({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0158642 ([3,4-bis({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0158642 ([3,4-bis({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0158642 ([3,4-bis({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0158642 ([3,4-bis({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)