NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(1s,2s,4s,5r,6s,10r)-5-hydroxy-2-({[(2e)-3-phenylprop-2-enoyl]oxy}methyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl]oxy}oxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate (NP0192536)

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Record Information

Version

2.0

Created at

2022-09-04 09:46:42 UTC

Updated at

2022-09-04 09:46:42 UTC

NP-MRD ID

NP0192536

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(1s,2s,4s,5r,6s,10r)-5-hydroxy-2-({[(2e)-3-phenylprop-2-enoyl]oxy}methyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl]oxy}oxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate

Description

[(1S,2S,4S,5R,6S,10R)-5-hydroxy-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-2-yl]methyl (2E)-3-phenylprop-2-enoate belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(1s,2s,4s,5r,6s,10r)-5-hydroxy-2-({[(2e)-3-phenylprop-2-enoyl]oxy}methyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl]oxy}oxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate is found in Penstemon gentianoides. Based on a literature review very few articles have been published on [(1S,2S,4S,5R,6S,10R)-5-hydroxy-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-2-yl]methyl (2E)-3-phenylprop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042211462D          

 46 51  0  0  1  0            999 V2000
    8.6076    1.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4114    2.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0072    3.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8110    3.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4068    4.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105    5.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8064    5.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5985    5.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1943    6.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7947    4.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1989    4.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6193    2.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0234    2.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2314    2.4520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6355    1.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.1120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2476    1.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4322   -0.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6309    3.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 14 45  1  0  0  0  0
 45 46  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309042211462D          

 46 51  0  0  1  0            999 V2000
    8.6076    1.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4114    2.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8110    3.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4068    4.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105    5.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8064    5.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5985    5.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1943    6.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7947    4.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1989    4.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6193    2.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0234    2.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2314    2.4520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6355    1.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.1120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2476    1.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438    0.7401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2359    0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4322   -0.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442   -0.6318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8480    0.1695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0253    0.2305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9999    1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731    1.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716    1.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.1866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    1.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    0.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834    1.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849    0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371    2.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356    2.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088    2.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078    0.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130   -0.5332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3428   -1.0661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2818   -1.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472    2.9134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8551    3.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430    3.4840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0468    4.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    3.2533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6309    3.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 24 37  1  0  0  0  0
 38 37  1  6  0  0  0
 24 38  1  0  0  0  0
 38 39  1  0  0  0  0
 22 39  1  0  0  0  0
 39 40  1  1  0  0  0
 16 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 14 45  1  0  0  0  0
 45 46  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0192536

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@@H]2O[C@]2(COC(=O)\C=C\C2=CC=CC=C2)[C@@H]2[C@@H]1C=CO[C@@H]2O[C@@H]1O[C@H](COC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H34O13/c34-20-10-6-19(7-11-20)9-12-23(35)42-16-22-27(38)28(39)29(40)32(44-22)45-31-25-21(14-15-41-31)26(37)30-33(25,46-30)17-43-24(36)13-8-18-4-2-1-3-5-18/h1-15,21-22,25-32,34,37-40H,16-17H2/b12-9+,13-8+/t21-,22+,25+,26+,27+,28-,29+,30-,31+,32-,33+/m0/s1

> <INCHI_KEY>
WJAQWJBCGGXVJZ-IGDYRYDTSA-N

> <FORMULA>
C33H34O13

> <MOLECULAR_WEIGHT>
638.622

> <EXACT_MASS>
638.199941155

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
63.995234637422044

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,2S,4S,5R,6S,10R)-5-hydroxy-2-({[(2E)-3-phenylprop-2-enoyl]oxy}methyl)-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-10-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
2.3324125046666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.197487904625328

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.397953688925734

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3364225179440403

> <JCHEM_POLAR_SURFACE_AREA>
193.96999999999997

> <JCHEM_REFRACTIVITY>
158.30780000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,2S,4S,5R,6S,10R)-5-hydroxy-2-({[(2E)-3-phenylprop-2-enoyl]oxy}methyl)-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-10-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  O   UNK     0      16.068   3.285   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      15.701   4.781   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.813   5.846   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.447   7.342   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.559   8.407   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.193   9.903   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.305  10.968   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.784  10.537   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      20.896  11.602   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      20.150   9.041   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.038   7.976   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.223   5.211   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.110   4.146   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.632   4.577   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.520   3.512   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.041   3.942   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.929   2.877   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.295   1.382   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.774   0.951   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.140  -0.545   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.028  -1.610   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.549  -1.179   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.183   0.316   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.647   0.430   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.600   1.969   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.243   2.698   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.934   1.888   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.981   0.348   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.577   2.616   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.268   1.806   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.089   2.534   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.398   1.724   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.755   2.452   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.803   3.991   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.493   4.802   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.136   4.073   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.121   0.222   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.064  -0.995   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.240  -1.990   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.126  -3.526   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.675   5.438   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.196   5.869   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.787   6.503   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.421   7.999   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      11.266   6.073   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.378   7.138   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    5                                                       
CONECT   12    2   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   45                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   41                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   39                                                  
CONECT   23   22   18   24                                                  
CONECT   24   23   25   37   38                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   24   38                                                       
CONECT   38   37   24   39                                                  
CONECT   39   38   22   40                                                  
CONECT   40   39                                                            
CONECT   41   16   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   14   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Value	Source
[(1S,2S,4S,5R,6S,10R)-5-Hydroxy-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-2-yl]methyl (2E)-3-phenylprop-2-enoic acid	Generator

Chemical Formula

C₃₃H₃₄O₁₃

Average Mass

638.6220 Da

Monoisotopic Mass

638.19994 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,2S,4S,5R,6S,10R)-5-hydroxy-2-({[(2E)-3-phenylprop-2-enoyl]oxy}methyl)-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-10-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@@H]2O[C@]2(COC(=O)\C=C\C2=CC=CC=C2)[C@@H]2[C@@H]1C=CO[C@@H]2O[C@@H]1O[C@H](COC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C33H34O13/c34-20-10-6-19(7-11-20)9-12-23(35)42-16-22-27(38)28(39)29(40)32(44-22)45-31-25-21(14-15-41-31)26(37)30-33(25,46-30)17-43-24(36)13-8-18-4-2-1-3-5-18/h1-15,21-22,25-32,34,37-40H,16-17H2/b12-9+,13-8+/t21-,22+,25+,26+,27+,28-,29+,30-,31+,32-,33+/m0/s1

InChI Key

WJAQWJBCGGXVJZ-IGDYRYDTSA-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
Penstemon gentianoides	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
Cinnamic acid ester
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.33	ChemAxon
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	193.97 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	158.31 m³·mol⁻¹	ChemAxon
Polarizability	64 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

163091169

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(1s,2s,4s,5r,6s,10r)-5-hydroxy-2-({[(2e)-3-phenylprop-2-enoyl]oxy}methyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl]oxy}oxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate (NP0192536)

MOL for NP0192536 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(1s,2s,4s,5r,6s,10r)-5-hydroxy-2-({[(2e)-3-phenylprop-2-enoyl]oxy}methyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl]oxy}oxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0192536 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(1s,2s,4s,5r,6s,10r)-5-hydroxy-2-({[(2e)-3-phenylprop-2-enoyl]oxy}methyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl]oxy}oxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0192536 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(1s,2s,4s,5r,6s,10r)-5-hydroxy-2-({[(2e)-3-phenylprop-2-enoyl]oxy}methyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl]oxy}oxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0192536 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(1s,2s,4s,5r,6s,10r)-5-hydroxy-2-({[(2e)-3-phenylprop-2-enoyl]oxy}methyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl]oxy}oxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0192536 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(1s,2s,4s,5r,6s,10r)-5-hydroxy-2-({[(2e)-3-phenylprop-2-enoyl]oxy}methyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl]oxy}oxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0192536 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(1s,2s,4s,5r,6s,10r)-5-hydroxy-2-({[(2e)-3-phenylprop-2-enoyl]oxy}methyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl]oxy}oxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0192536 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(1s,2s,4s,5r,6s,10r)-5-hydroxy-2-({[(2e)-3-phenylprop-2-enoyl]oxy}methyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl]oxy}oxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0192536 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(1s,2s,4s,5r,6s,10r)-5-hydroxy-2-({[(2e)-3-phenylprop-2-enoyl]oxy}methyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl]oxy}oxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0192536 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(1s,2s,4s,5r,6s,10r)-5-hydroxy-2-({[(2e)-3-phenylprop-2-enoyl]oxy}methyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl]oxy}oxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0192536 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(1s,2s,4s,5r,6s,10r)-5-hydroxy-2-({[(2e)-3-phenylprop-2-enoyl]oxy}methyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-10-yl]oxy}oxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)