NP-MRD: Showing NP-Card for (2s,3r,4s,5r,6s)-4,5-dihydroxy-6-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate (NP0307328)

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Record Information

Version

2.0

Created at

2022-09-11 00:22:56 UTC

Updated at

2022-09-11 00:22:56 UTC

NP-MRD ID

NP0307328

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5r,6s)-4,5-dihydroxy-6-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate

Description

(1AS)-2alpha-(beta-D-Glucopyranosyloxy)-6alpha-[4-O-(p-hydroxy-cis-cinnamoyl)-alpha-L-rhamnopyranosyloxy]-1a,1balpha,2,5aalpha,6,6abeta-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-1abeta-methanol belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. (2s,3r,4s,5r,6s)-4,5-dihydroxy-6-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate is found in Holmskioldia sanguinea and Scrophularia nodosa. Based on a literature review very few articles have been published on (1aS)-2alpha-(beta-D-Glucopyranosyloxy)-6alpha-[4-O-(p-hydroxy-cis-cinnamoyl)-alpha-L-rhamnopyranosyloxy]-1a,1balpha,2,5aalpha,6,6abeta-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-1abeta-methanol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112202222D          

 46 51  0  0  1  0            999 V2000
   -0.7773    2.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343    2.8099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3907    2.7043    0.0000 C   0  0  1  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
    2.0118    1.4174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6415    0.8845    0.0000 C   0  0  2  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  1  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
    3.0815   -1.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 40 46  1  0  0  0  0
M  END

     RDKit          3D

 84 89  0  0  0  0  0  0  0  0999 V2000
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 46 84  1  0
M  END


  Mrv1652309112202222D          

 46 51  0  0  1  0            999 V2000
   -0.7773    2.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343    2.8099    0.0000 C   0  0  2  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
    1.3907    2.7043    0.0000 C   0  0  1  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
    2.0118    1.4174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6415    0.8845    0.0000 C   0  0  2  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  1  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
    3.0815   -1.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    0.1818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9107   -0.3888    0.0000 C   0  0  2  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
    0.5111   -1.7608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7074   -2.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -3.1327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3078   -3.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -4.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -2.9020    0.0000 C   0  0  1  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
   -0.8768   -2.1007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6689   -1.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810   -1.5300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4772   -0.7287    0.0000 O   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  1  0  0  0  0  0  0  0  0  0
    1.4517    3.5270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1947    3.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    3.9912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8306    4.8140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267    3.6327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6554    4.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984    3.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594    2.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0804    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    3.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844    3.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    2.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2633    1.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063    1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0673    0.5529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884    1.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274    2.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12  9  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 28  1  1  0  0  0
  6 29  1  0  0  0  0
 12 29  1  0  0  0  0
  4 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  6  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
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 40 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0307328

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]3[C@H]2C=CO[C@H]3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)\C=C/C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O16/c1-12-24(43-17(34)7-4-13-2-5-14(33)6-3-13)21(37)23(39)28(41-12)44-25-15-8-9-40-27(18(15)30(11-32)26(25)46-30)45-29-22(38)20(36)19(35)16(10-31)42-29/h2-9,12,15-16,18-29,31-33,35-39H,10-11H2,1H3/b7-4-/t12-,15+,16+,18+,19+,20-,21-,22+,23+,24-,25-,26-,27-,28-,29-,30+/m0/s1

> <INCHI_KEY>
WYUMOABRAAEBAO-QOMFXKIKSA-N

> <FORMULA>
C30H38O16

> <MOLECULAR_WEIGHT>
654.618

> <EXACT_MASS>
654.215985144

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
63.38816920012465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-{[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
-1.425403892333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.936197276877197

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.397323807960444

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847601929344

> <JCHEM_POLAR_SURFACE_AREA>
246.81999999999994

> <JCHEM_REFRACTIVITY>
149.60969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-{[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.451   4.576   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.064   5.245   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.209   4.379   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.596   5.048   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.869   4.182   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.755   2.646   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.931   1.651   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.874   0.433   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.348   0.226   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.395  -1.314   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.752  -2.042   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.812   0.339   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.700  -0.726   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.066  -2.222   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.954  -3.287   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.320  -4.783   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.208  -5.848   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.575  -7.343   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.538  -8.409   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.270  -5.417   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.383  -6.482   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.637  -3.921   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.115  -3.491   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.524  -2.856   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.891  -1.360   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.221  -0.295   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.145   1.201   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.967   2.266   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.446   1.835   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.710   6.584   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.097   7.253   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.437   7.450   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.551   8.986   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.050   6.781   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.223   7.647   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.610   6.978   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.724   5.442   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.883   7.845   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.270   7.175   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.384   5.639   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.111   4.773   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.225   3.237   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.612   2.568   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.726   1.032   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.885   3.434   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.771   4.970   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   30                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   29                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    9                                                       
CONECT    9    8    7   10   12                                             
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   29                                                  
CONECT   13   12   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   15   25                                                  
CONECT   25   24                                                            
CONECT   26   13   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    6   12                                                  
CONECT   30    4   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32    2   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   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   40                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Value	Source
(1AS)-2a-(b-D-glucopyranosyloxy)-6a-[4-O-(p-hydroxy-cis-cinnamoyl)-a-L-rhamnopyranosyloxy]-1a,1balpha,2,5aalpha,6,6abeta-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-1abeta-methanol	Generator
(1AS)-2α-(β-D-glucopyranosyloxy)-6α-[4-O-(p-hydroxy-cis-cinnamoyl)-α-L-rhamnopyranosyloxy]-1a,1balpha,2,5aalpha,6,6abeta-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-1abeta-methanol	Generator

Chemical Formula

C₃₀H₃₈O₁₆

Average Mass

654.6180 Da

Monoisotopic Mass

654.21599 Da

IUPAC Name

(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-{[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]3[C@H]2C=CO[C@H]3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)\C=C/C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C30H38O16/c1-12-24(43-17(34)7-4-13-2-5-14(33)6-3-13)21(37)23(39)28(41-12)44-25-15-8-9-40-27(18(15)30(11-32)26(25)46-30)45-29-22(38)20(36)19(35)16(10-31)42-29/h2-9,12,15-16,18-29,31-33,35-39H,10-11H2,1H3/b7-4-/t12-,15+,16+,18+,19+,20-,21-,22+,23+,24-,25-,26-,27-,28-,29-,30+/m0/s1

InChI Key

WYUMOABRAAEBAO-QOMFXKIKSA-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
Holmskioldia sanguinea	LOTUS Database	35616633
Scrophularia nodosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acid esters

Alternative Parents

Substituents

Coumaric acid ester
Coumaric acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Acetal
Organic oxygen compound
Carbonyl group
Primary alcohol
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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	-1.4	ChemAxon
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	246.82 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	149.61 m³·mol⁻¹	ChemAxon
Polarizability	63.39 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

100989583

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5r,6s)-4,5-dihydroxy-6-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate (NP0307328)

MOL for NP0307328 ((2s,3r,4s,5r,6s)-4,5-dihydroxy-6-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0307328 ((2s,3r,4s,5r,6s)-4,5-dihydroxy-6-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0307328 ((2s,3r,4s,5r,6s)-4,5-dihydroxy-6-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0307328 ((2s,3r,4s,5r,6s)-4,5-dihydroxy-6-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0307328 ((2s,3r,4s,5r,6s)-4,5-dihydroxy-6-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0307328 ((2s,3r,4s,5r,6s)-4,5-dihydroxy-6-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0307328 ((2s,3r,4s,5r,6s)-4,5-dihydroxy-6-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0307328 ((2s,3r,4s,5r,6s)-4,5-dihydroxy-6-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0307328 ((2s,3r,4s,5r,6s)-4,5-dihydroxy-6-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0307328 ((2s,3r,4s,5r,6s)-4,5-dihydroxy-6-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)