NP-MRD: Showing NP-Card for (2e)-3-(3-hydroxy-4-methoxyphenyl)-1-(2-hydroxy-6-methoxy-4-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one (NP0211959)

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Record Information

Version

2.0

Created at

2022-09-05 10:27:20 UTC

Updated at

2022-09-05 10:27:20 UTC

NP-MRD ID

NP0211959

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-3-(3-hydroxy-4-methoxyphenyl)-1-(2-hydroxy-6-methoxy-4-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one

Description

(2E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2-hydroxy-6-methoxy-4-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. (2e)-3-(3-hydroxy-4-methoxyphenyl)-1-(2-hydroxy-6-methoxy-4-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one is found in Myrtus communis. Based on a literature review very few articles have been published on (2E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2-hydroxy-6-methoxy-4-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052212272D          

 44 47  0  0  1  0            999 V2000
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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 11 39  1  0  0  0  0
 39 40  1  0  0  0  0
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  6 42  1  0  0  0  0
 42 43  2  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309052212272D          

 44 47  0  0  1  0            999 V2000
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    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -15.2625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -16.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -16.0875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1447  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -15.2625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1447  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -14.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    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  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
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  1  0  0  0
 19 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 17 36  1  0  0  0  0
 36 37  1  1  0  0  0
 15 38  1  0  0  0  0
 38 39  2  0  0  0  0
 11 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  6 42  1  0  0  0  0
 42 43  2  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0211959

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(\C=C\C(=O)C2=C(O)C=C(OC3O[C@H](CO[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2OC)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3/b6-4+/t12-,20+,22-,23+,24+,25-,26+,27+,28-,29?/m0/s1

> <INCHI_KEY>
FDHNLHLOJLLXDH-GBSITGFXSA-N

> <FORMULA>
C29H36O15

> <MOLECULAR_WEIGHT>
624.592

> <EXACT_MASS>
624.205420459

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
61.41787485793736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2-hydroxy-6-methoxy-4-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one

> <JCHEM_LOGP>
0.32229304033333317

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.827914085857783

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.137381857237475

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
234.28999999999996

> <JCHEM_REFRACTIVITY>
148.76010000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2-hydroxy-6-methoxy-4-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001 -23.870   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667 -26.180   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.000 -26.180   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667 -26.180   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.335 -26.180   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.002 -27.720   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -9.336 -28.490   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -9.336 -30.030   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -10.669 -30.800   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.669 -32.340   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.003 -30.030   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -13.337 -30.800   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -12.003 -28.490   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -13.337 -27.720   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -10.669 -27.720   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -10.669 -26.180   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.002 -23.100   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.335 -21.560   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.667 -23.100   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.000 -21.560   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   42                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   39                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   38                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   36                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   22   31                                                  
CONECT   31   30                                                            
CONECT   32   19   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   17   37                                                  
CONECT   37   36                                                            
CONECT   38   15   39                                                       
CONECT   39   38   11   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42    6   43                                                       
CONECT   43   42    3   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₆O₁₅

Average Mass

624.5920 Da

Monoisotopic Mass

624.20542 Da

IUPAC Name

(2E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2-hydroxy-6-methoxy-4-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one

Traditional Name

(2E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2-hydroxy-6-methoxy-4-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(\C=C\C(=O)C2=C(O)C=C(OC3O[C@H](CO[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2OC)C=C1O

InChI Identifier

InChI=1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3/b6-4+/t12-,20+,22-,23+,24+,25-,26+,27+,28-,29?/m0/s1

InChI Key

FDHNLHLOJLLXDH-GBSITGFXSA-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
Myrtus communis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
2'-hydroxychalcone
Phenolic glycoside
Cinnamylphenol
Linear 1,3-diarylpropanoid
Hydroxycinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
Methoxyphenol
Phenoxy compound
Methoxybenzene
Aryl ketone
Styrene
Phenol ether
Benzoyl
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Oxane
Monocyclic benzene moiety
Vinylogous acid
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.32	ChemAxon
pKa (Strongest Acidic)	7.14	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	234.29 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	148.76 m³·mol⁻¹	ChemAxon
Polarizability	61.42 Å³	ChemAxon
Number of Rings	4	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

138454317

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-3-(3-hydroxy-4-methoxyphenyl)-1-(2-hydroxy-6-methoxy-4-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one (NP0211959)

MOL for NP0211959 ((2e)-3-(3-hydroxy-4-methoxyphenyl)-1-(2-hydroxy-6-methoxy-4-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one)

3D MOL for NP0211959 ((2e)-3-(3-hydroxy-4-methoxyphenyl)-1-(2-hydroxy-6-methoxy-4-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one)

3D SDF for NP0211959 ((2e)-3-(3-hydroxy-4-methoxyphenyl)-1-(2-hydroxy-6-methoxy-4-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one)

3D-SDF for NP0211959 ((2e)-3-(3-hydroxy-4-methoxyphenyl)-1-(2-hydroxy-6-methoxy-4-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one)

PDB for NP0211959 ((2e)-3-(3-hydroxy-4-methoxyphenyl)-1-(2-hydroxy-6-methoxy-4-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one)

3D PDB for NP0211959 ((2e)-3-(3-hydroxy-4-methoxyphenyl)-1-(2-hydroxy-6-methoxy-4-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one)

SMILES for NP0211959 ((2e)-3-(3-hydroxy-4-methoxyphenyl)-1-(2-hydroxy-6-methoxy-4-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one)

INCHI for NP0211959 ((2e)-3-(3-hydroxy-4-methoxyphenyl)-1-(2-hydroxy-6-methoxy-4-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one)

Structure for NP0211959 ((2e)-3-(3-hydroxy-4-methoxyphenyl)-1-(2-hydroxy-6-methoxy-4-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one)

3D Structure for NP0211959 ((2e)-3-(3-hydroxy-4-methoxyphenyl)-1-(2-hydroxy-6-methoxy-4-{[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one)