NP-MRD: Showing NP-Card for 2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate (NP0148731)

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Record Information

Version

2.0

Created at

2022-09-02 04:31:21 UTC

Updated at

2022-09-02 04:31:21 UTC

NP-MRD ID

NP0148731

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate

Description

2-(Hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate is found in Veronica bellidioides. 2-(Hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161513432D          

 48 53  0  0  0  0            999 V2000
   -2.2647   -2.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 86 91  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004161513432D          

 48 53  0  0  0  0            999 V2000
   -2.2647   -2.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689   -1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768   -2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810   -1.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -1.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107   -0.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186   -0.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    0.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727    2.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    2.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517    3.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    3.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    4.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486    5.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096    6.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    6.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136    7.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566    7.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386    7.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816    7.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636    7.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027    6.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426    8.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856    8.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606    8.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215    9.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    8.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    8.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    5.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    6.3538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736    5.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467    0.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547   -0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532   -1.1381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    0.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074   -2.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995   -2.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -3.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   -3.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -2.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764   -3.4726    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
  8  9  1  0  0  0  0
  9 10  2  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  2  0  0  0  0
 16 14  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 18 36  1  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
  7 42  1  0  0  0  0
 11 42  1  0  0  0  0
  5 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
  3 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148731

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2OC=CC3C(OC(=O)C=CC4=CC=C(OC5OC(CO)C(O)C(O)C5O)C(O)=C4)C4OC4(CO)C23)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O18/c31-8-15-19(36)21(38)23(40)28(44-15)43-14-3-1-11(7-13(14)34)2-4-17(35)46-25-12-5-6-42-27(18(12)30(10-33)26(25)48-30)47-29-24(41)22(39)20(37)16(9-32)45-29/h1-7,12,15-16,18-29,31-34,36-41H,8-10H2

> <INCHI_KEY>
ANEVGLDJVAGIAL-UHFFFAOYSA-N

> <FORMULA>
C30H38O18

> <MOLECULAR_WEIGHT>
686.616

> <EXACT_MASS>
686.205814384

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
66.35030659509134

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-3.273111628333332

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.904246014747413

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.666597324294894

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1218222708564083

> <JCHEM_POLAR_SURFACE_AREA>
287.28

> <JCHEM_REFRACTIVITY>
152.86540000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)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  O   UNK     0      -4.227  -4.556   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.115  -3.491   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.637  -3.921   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.524  -2.856   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.954  -3.287   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.066  -2.222   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.700  -0.726   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.221  -0.295   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.145   1.201   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.967   2.266   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.446   1.835   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.755   2.646   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.869   4.182   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.596   5.048   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.209   4.379   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.710   6.584   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.437   7.450   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.551   8.986   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.277   9.853   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.391  11.388   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.778  12.058   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.892  13.593   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.279  14.263   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.552  13.396   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.939  14.066   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.212  13.199   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.098  11.663   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.053  15.601   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.440  16.271   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.780  16.468   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.894  18.004   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.393  15.799   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.120  16.665   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.051  11.191   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.438  11.861   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.937   9.655   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.931   1.651   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.874   0.433   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.348   0.226   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.395  -1.314   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.086  -2.124   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.812   0.339   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.320  -4.783   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.799  -5.213   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.208  -5.848   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.575  -7.343   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.270  -5.417   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.383  -6.482   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   47                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   43                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   42                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   42                                                  
CONECT   12   11   13   37                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   36                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   34                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   23   33                                                  
CONECT   33   32                                                            
CONECT   34   21   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   18                                                       
CONECT   37   12   38   39                                                  
CONECT   38   37   39                                                       
CONECT   39   38   37   40   42                                             
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39    7   11                                                  
CONECT   43    5   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45    3   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
2-(Hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-5-yl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid	Generator
2-(Hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₀H₃₈O₁₈

Average Mass

686.6160 Da

Monoisotopic Mass

686.20581 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2OC=CC3C(OC(=O)C=CC4=CC=C(OC5OC(CO)C(O)C(O)C5O)C(O)=C4)C4OC4(CO)C23)C(O)C(O)C1O

InChI Identifier

InChI=1S/C30H38O18/c31-8-15-19(36)21(38)23(40)28(44-15)43-14-3-1-11(7-13(14)34)2-4-17(35)46-25-12-5-6-42-27(18(12)30(10-33)26(25)48-30)47-29-24(41)22(39)20(37)16(9-32)45-29/h1-7,12,15-16,18-29,31-34,36-41H,8-10H2

InChI Key

ANEVGLDJVAGIAL-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
Veronica bellidioides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
O-glycosyl compound
Phenoxy compound
Phenol ether
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Monosaccharide
Oxane
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Acetal
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Dialkyl ether
Oxirane
Monocarboxylic acid or derivatives
Oxacycle
Ether
Primary alcohol
Carbonyl group
Organic oxide
Alcohol
Hydrocarbon derivative
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	-1.2	ALOGPS
logP	-3.3	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	9.67	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	287.28 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	152.87 m³·mol⁻¹	ChemAxon
Polarizability	66.35 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-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate (NP0148731)

MOL for NP0148731 (2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate)

3D MOL for NP0148731 (2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate)

3D SDF for NP0148731 (2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate)

3D-SDF for NP0148731 (2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate)

PDB for NP0148731 (2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate)

3D PDB for NP0148731 (2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate)

SMILES for NP0148731 (2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate)

INCHI for NP0148731 (2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate)

Structure for NP0148731 (2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate)

3D Structure for NP0148731 (2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate)