NP-MRD: Showing NP-Card for (2s,3r,4r,5s,6s)-3,5-dihydroxy-2-{[(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}-6-methyloxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0229312)

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Record Information

Version

2.0

Created at

2022-09-06 09:18:56 UTC

Updated at

2022-09-06 09:18:57 UTC

NP-MRD ID

NP0229312

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4r,5s,6s)-3,5-dihydroxy-2-{[(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}-6-methyloxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Description

MEGxp0_000604 belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. (2s,3r,4r,5s,6s)-3,5-dihydroxy-2-{[(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}-6-methyloxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Premna odorata and Verbascum thapsus. Based on a literature review very few articles have been published on MEGxp0_000604.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062211182D          

 47 52  0  0  1  0            999 V2000
    4.9228    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2408    2.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8157    2.5987    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
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    5.0448    3.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 46  1  0  0  0  0
 46 47  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309062211182D          

 47 52  0  0  1  0            999 V2000
    4.9228    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2408    2.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8157    2.5987    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
    2.8767    3.4214    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
    3.6197    3.7800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6807    4.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987    5.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    4.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    5.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    6.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386    7.1766    0.0000 C   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
    1.8176    8.4635    0.0000 C   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
    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
    3.1816    7.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3018    3.3158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0448    3.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  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  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 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
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 38 45  1  0  0  0  0
 32 46  1  0  0  0  0
  2 46  1  0  0  0  0
 46 47  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0229312

> <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](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O17/c1-11-19(36)25(44-17(35)5-3-12-2-4-14(33)15(34)8-12)23(40)29(42-11)45-24-13-6-7-41-27(18(13)30(10-32)26(24)47-30)46-28-22(39)21(38)20(37)16(9-31)43-28/h2-8,11,13,16,18-29,31-34,36-40H,9-10H2,1H3/b5-3+/t11-,13+,16+,18+,19-,20+,21-,22+,23+,24-,25+,26-,27-,28-,29-,30+/m0/s1

> <INCHI_KEY>
MFIJTASICGGFJA-LAJFDIHTSA-N

> <FORMULA>
C30H38O17

> <MOLECULAR_WEIGHT>
670.617

> <EXACT_MASS>
670.210899764

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
64.86258365244254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-{[(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}-6-methyloxan-4-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
-1.7289692139999995

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.853302145501738

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.207790915206672

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1218098274153157

> <JCHEM_POLAR_SURFACE_AREA>
267.04999999999995

> <JCHEM_REFRACTIVITY>
151.59060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-{[(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}-6-methyloxan-4-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       9.189   3.787   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.916   4.654   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.529   3.984   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.256   4.851   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       5.370   6.387   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       6.757   7.056   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.871   8.592   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.598   9.458   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.211   8.789   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.711  10.994   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.438  11.861   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.552  13.396   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.279  14.263   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.393  15.799   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.780  16.468   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.894  18.004   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.053  15.601   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.440  16.271   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.939  14.066   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.030   6.190   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.417   6.859   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
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   46                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   45                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   38                                                       
CONECT   46   32    2   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₈O₁₇

Average Mass

670.6170 Da

Monoisotopic Mass

670.21090 Da

IUPAC Name

(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-{[(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}-6-methyloxan-4-yl (2E)-3-(3,4-dihydroxyphenyl)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](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1O

InChI Identifier

InChI=1S/C30H38O17/c1-11-19(36)25(44-17(35)5-3-12-2-4-14(33)15(34)8-12)23(40)29(42-11)45-24-13-6-7-41-27(18(13)30(10-32)26(24)47-30)46-28-22(39)21(38)20(37)16(9-31)43-28/h2-8,11,13,16,18-29,31-34,36-40H,9-10H2,1H3/b5-3+/t11-,13+,16+,18+,19-,20+,21-,22+,23+,24-,25+,26-,27-,28-,29-,30+/m0/s1

InChI Key

MFIJTASICGGFJA-LAJFDIHTSA-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
Premna odorata	LOTUS Database	35616633
Verbascum thapsus	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Monosaccharide
Fatty acyl
Oxane
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Monocarboxylic acid or derivatives
Primary alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	-1.7	ChemAxon
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	267.05 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	151.59 m³·mol⁻¹	ChemAxon
Polarizability	64.86 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

22912973

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14263159

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,4r,5s,6s)-3,5-dihydroxy-2-{[(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}-6-methyloxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0229312)

MOL for NP0229312 ((2s,3r,4r,5s,6s)-3,5-dihydroxy-2-{[(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}-6-methyloxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0229312 ((2s,3r,4r,5s,6s)-3,5-dihydroxy-2-{[(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}-6-methyloxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0229312 ((2s,3r,4r,5s,6s)-3,5-dihydroxy-2-{[(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}-6-methyloxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0229312 ((2s,3r,4r,5s,6s)-3,5-dihydroxy-2-{[(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}-6-methyloxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0229312 ((2s,3r,4r,5s,6s)-3,5-dihydroxy-2-{[(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}-6-methyloxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0229312 ((2s,3r,4r,5s,6s)-3,5-dihydroxy-2-{[(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}-6-methyloxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0229312 ((2s,3r,4r,5s,6s)-3,5-dihydroxy-2-{[(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}-6-methyloxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0229312 ((2s,3r,4r,5s,6s)-3,5-dihydroxy-2-{[(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}-6-methyloxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0229312 ((2s,3r,4r,5s,6s)-3,5-dihydroxy-2-{[(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}-6-methyloxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0229312 ((2s,3r,4r,5s,6s)-3,5-dihydroxy-2-{[(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}-6-methyloxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)