NP-MRD: Showing NP-Card for 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0297394)

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Record Information

Version

2.0

Created at

2022-09-10 07:41:05 UTC

Updated at

2022-09-10 07:41:05 UTC

NP-MRD ID

NP0297394

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Description

2-({[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Ballota nigra. 2-({[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241516382D          

 62 67  0  0  0  0            999 V2000
    6.9371  -12.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166  -13.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6316  -12.3632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112  -12.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3262  -11.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618  -11.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823  -10.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9672  -11.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178  -10.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6383  -10.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9739   -9.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7944   -9.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1299   -8.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450   -7.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9806   -7.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8010   -7.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1366   -6.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2860   -7.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1064   -7.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0531   -7.5187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -6.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -6.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8954   -9.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   -9.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0447   -8.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4756  -13.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551  -13.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3129  -16.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6250  -14.6242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810  -13.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659  -14.4517    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  1  0  0  0  0
  7  9  1  0  0  0  0
  9 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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 13 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  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
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 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
  6 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
 38 36  1  4  0  0  0
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  4 48  1  0  0  0  0
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 53 54  1  0  0  0  0
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 57 58  1  0  0  0  0
 48 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
  2 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END

     RDKit          3D

114119  0  0  0  0  0  0  0  0999 V2000
   -0.9473    4.2541   -2.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128    3.7455   -2.9372 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.2173   -1.3413   -0.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241516382D          

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M  END
> <DATABASE_ID>
NP0297394

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(COC3OCC(O)(CO)C3O)C2OC(=O)C=CC2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H52O23/c1-16-26(47)28(49)33(62-35-29(50)27(48)23(45)12-55-35)37(58-16)61-32-30(51)36(54-9-8-18-3-6-20(42)22(44)11-18)59-24(13-56-38-34(52)39(53,14-40)15-57-38)31(32)60-25(46)7-4-17-2-5-19(41)21(43)10-17/h2-7,10-11,16,23-24,26-38,40-45,47-53H,8-9,12-15H2,1H3

> <INCHI_KEY>
NPVUMVVTBDKDDD-UHFFFAOYSA-N

> <FORMULA>
C39H52O23

> <MOLECULAR_WEIGHT>
888.822

> <EXACT_MASS>
888.289937934

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
85.93879587804724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-1.597574403333332

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.641421640839555

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.00966743170627

> <JCHEM_PKA_STRONGEST_BASIC>
-3.94714108344498

> <JCHEM_POLAR_SURFACE_AREA>
363.13000000000005

> <JCHEM_REFRACTIVITY>
201.5241

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      12.949 -24.163   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.418 -24.324   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.512 -23.078   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.981 -23.239   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.076 -21.993   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.702 -20.586   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.234 -20.425   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.139 -21.671   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.860 -19.018   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.392 -18.857   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      13.018 -17.451   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.549 -17.290   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.176 -15.883   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.271 -14.637   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.897 -13.230   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.429 -13.069   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      17.055 -11.662   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      17.334 -14.315   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.865 -14.154   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.707 -15.722   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.955 -17.772   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.423 -17.933   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.518 -16.688   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.144 -15.281   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.239 -14.035   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.699 -14.035   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.223 -12.570   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.469 -11.665   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.439 -10.521   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.500 -10.521   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.006 -10.841   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.715 -12.570   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.180 -12.094   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.797 -19.340   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.265 -19.501   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.360 -18.255   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.986 -16.849   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.829 -18.416   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.923 -17.170   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.392 -17.331   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.765 -18.738   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.766 -18.899   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.671 -17.653   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.203 -17.814   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.045 -16.247   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.950 -15.001   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.487 -16.086   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.354 -24.646   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.823 -24.807   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.197 -26.214   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.102 -27.460   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.475 -28.866   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.944 -29.027   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.317 -30.434   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       4.039 -27.781   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       2.507 -27.942   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       4.665 -26.375   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       3.760 -25.129   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       9.260 -25.892   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       8.633 -27.299   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      10.791 -25.731   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      11.696 -26.977   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   61                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   48                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   34                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13                                                       
CONECT   21    9   22                                                       
CONECT   22   21   23   34                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   32                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   28   25   33                                                  
CONECT   33   32                                                            
CONECT   34   22    6   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   40                                                       
CONECT   48    4   49   59                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   57                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   50   58                                                  
CONECT   58   57                                                            
CONECT   59   48   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59    2   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  134    0
END

View in JSmol

Synonyms

Value	Source
2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₉H₅₂O₂₃

Average Mass

888.8220 Da

Monoisotopic Mass

888.28994 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(COC3OCC(O)(CO)C3O)C2OC(=O)C=CC2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C39H52O23/c1-16-26(47)28(49)33(62-35-29(50)27(48)23(45)12-55-35)37(58-16)61-32-30(51)36(54-9-8-18-3-6-20(42)22(44)11-18)59-24(13-56-38-34(52)39(53,14-40)15-57-38)31(32)60-25(46)7-4-17-2-5-19(41)21(43)10-17/h2-7,10-11,16,23-24,26-38,40-45,47-53H,8-9,12-15H2,1H3

InChI Key

NPVUMVVTBDKDDD-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
Ballota nigra	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Tyrosol derivative
Styrene
Catechol
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Oxane
Monocyclic benzene moiety
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Primary alcohol
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	-0.01	ALOGPS
logP	-1.6	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	9.01	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	363.13 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	201.52 m³·mol⁻¹	ChemAxon
Polarizability	85.94 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0297394)

MOL for NP0297394 (2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0297394 (2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0297394 (2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0297394 (2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0297394 (2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0297394 (2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0297394 (2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0297394 (2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0297394 (2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0297394 (2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)