NP-MRD: Showing NP-Card for [(2r,3r,4s,5r,6s)-3,5-dihydroxy-4,6-bis({[(2e)-3-(4-methoxyphenyl)prop-2-enoyl]oxy})oxan-2-yl]methyl (2e)-3-(4-methoxyphenyl)prop-2-enoate (NP0278767)

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Record Information

Version

2.0

Created at

2022-09-09 03:54:51 UTC

Updated at

2022-09-09 03:54:51 UTC

NP-MRD ID

NP0278767

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3r,4s,5r,6s)-3,5-dihydroxy-4,6-bis({[(2e)-3-(4-methoxyphenyl)prop-2-enoyl]oxy})oxan-2-yl]methyl (2e)-3-(4-methoxyphenyl)prop-2-enoate

Description

[(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis({[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy})oxan-2-yl]methyl (2E)-3-(4-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as o-cinnamoyl glycosides. These are o-glycoside derivatives of cinnamic acid. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. [(2r,3r,4s,5r,6s)-3,5-dihydroxy-4,6-bis({[(2e)-3-(4-methoxyphenyl)prop-2-enoyl]oxy})oxan-2-yl]methyl (2e)-3-(4-methoxyphenyl)prop-2-enoate is found in Gomortega keule. Based on a literature review very few articles have been published on [(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis({[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy})oxan-2-yl]methyl (2E)-3-(4-methoxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092205542D          

 48 51  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309092205542D          

 48 51  0  0  1  0            999 V2000
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    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   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  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 21 28  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  2  0  0  0  0
 37 44  1  0  0  0  0
 31 45  1  0  0  0  0
 13 45  1  0  0  0  0
 45 46  1  6  0  0  0
  6 47  1  0  0  0  0
 47 48  2  0  0  0  0
  3 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0278767

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(\C=C\C(=O)OC[C@H]2O[C@@H](OC(=O)\C=C\C3=CC=C(OC)C=C3)[C@H](O)[C@@H](OC(=O)\C=C\C3=CC=C(OC)C=C3)[C@@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O12/c1-42-26-13-4-23(5-14-26)10-19-30(37)45-22-29-33(40)35(47-31(38)20-11-24-6-15-27(43-2)16-7-24)34(41)36(46-29)48-32(39)21-12-25-8-17-28(44-3)18-9-25/h4-21,29,33-36,40-41H,22H2,1-3H3/b19-10+,20-11+,21-12+/t29-,33-,34-,35+,36+/m1/s1

> <INCHI_KEY>
ZZCPBHNNCLHZLW-JKTDZJGWSA-N

> <FORMULA>
C36H36O12

> <MOLECULAR_WEIGHT>
660.672

> <EXACT_MASS>
660.220676599

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
68.8664109781973

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis({[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy})oxan-2-yl]methyl (2E)-3-(4-methoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
5.696119139

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200029647850023

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.23967128833442

> <JCHEM_PKA_STRONGEST_BASIC>
-3.664169207186249

> <JCHEM_POLAR_SURFACE_AREA>
156.28

> <JCHEM_REFRACTIVITY>
174.01609999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis({[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy})oxan-2-yl]methyl (2E)-3-(4-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.670 -14.630   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.669 -18.480   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.336 -20.790   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.003 -20.790   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003 -25.410   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337 -27.720   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003 -28.490   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.003 -30.030   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.337 -30.800   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669 -27.720   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669 -26.180   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.668 -19.250   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   47                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   45                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   29                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   21                                                       
CONECT   29   15   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   45                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44                                                       
CONECT   44   43   37                                                       
CONECT   45   31   13   46                                                  
CONECT   46   45                                                            
CONECT   47    6   48                                                       
CONECT   48   47    3                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3R,4S,5R,6S)-3,5-Dihydroxy-4,6-bis({[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy})oxan-2-yl]methyl (2E)-3-(4-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₆H₃₆O₁₂

Average Mass

660.6720 Da

Monoisotopic Mass

660.22068 Da

IUPAC Name

[(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis({[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy})oxan-2-yl]methyl (2E)-3-(4-methoxyphenyl)prop-2-enoate

Traditional Name

[(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis({[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy})oxan-2-yl]methyl (2E)-3-(4-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(\C=C\C(=O)OC[C@H]2O[C@@H](OC(=O)\C=C\C3=CC=C(OC)C=C3)[C@H](O)[C@@H](OC(=O)\C=C\C3=CC=C(OC)C=C3)[C@@H]2O)C=C1

InChI Identifier

InChI=1S/C36H36O12/c1-42-26-13-4-23(5-14-26)10-19-30(37)45-22-29-33(40)35(47-31(38)20-11-24-6-15-27(43-2)16-7-24)34(41)36(46-29)48-32(39)21-12-25-8-17-28(44-3)18-9-25/h4-21,29,33-36,40-41H,22H2,1-3H3/b19-10+,20-11+,21-12+/t29-,33-,34-,35+,36+/m1/s1

InChI Key

ZZCPBHNNCLHZLW-JKTDZJGWSA-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
Gomortega keule	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-cinnamoyl glycosides. These are o-glycoside derivatives of cinnamic acid. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

O-cinnamoyl glycosides

Alternative Parents

Substituents

O-cinnamoyl glycoside
Tricarboxylic acid or derivatives
Phenoxy compound
Anisole
Phenol ether
Styrene
Methoxybenzene
Alkyl aryl ether
Fatty acid ester
Monosaccharide
Oxane
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Oxacycle
Ether
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
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	5.7	ChemAxon
pKa (Strongest Acidic)	12.24	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	156.28 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	174.02 m³·mol⁻¹	ChemAxon
Polarizability	68.87 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

163188668

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3r,4s,5r,6s)-3,5-dihydroxy-4,6-bis({[(2e)-3-(4-methoxyphenyl)prop-2-enoyl]oxy})oxan-2-yl]methyl (2e)-3-(4-methoxyphenyl)prop-2-enoate (NP0278767)

MOL for NP0278767 ([(2r,3r,4s,5r,6s)-3,5-dihydroxy-4,6-bis({[(2e)-3-(4-methoxyphenyl)prop-2-enoyl]oxy})oxan-2-yl]methyl (2e)-3-(4-methoxyphenyl)prop-2-enoate)

3D MOL for NP0278767 ([(2r,3r,4s,5r,6s)-3,5-dihydroxy-4,6-bis({[(2e)-3-(4-methoxyphenyl)prop-2-enoyl]oxy})oxan-2-yl]methyl (2e)-3-(4-methoxyphenyl)prop-2-enoate)

3D SDF for NP0278767 ([(2r,3r,4s,5r,6s)-3,5-dihydroxy-4,6-bis({[(2e)-3-(4-methoxyphenyl)prop-2-enoyl]oxy})oxan-2-yl]methyl (2e)-3-(4-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0278767 ([(2r,3r,4s,5r,6s)-3,5-dihydroxy-4,6-bis({[(2e)-3-(4-methoxyphenyl)prop-2-enoyl]oxy})oxan-2-yl]methyl (2e)-3-(4-methoxyphenyl)prop-2-enoate)

PDB for NP0278767 ([(2r,3r,4s,5r,6s)-3,5-dihydroxy-4,6-bis({[(2e)-3-(4-methoxyphenyl)prop-2-enoyl]oxy})oxan-2-yl]methyl (2e)-3-(4-methoxyphenyl)prop-2-enoate)

3D PDB for NP0278767 ([(2r,3r,4s,5r,6s)-3,5-dihydroxy-4,6-bis({[(2e)-3-(4-methoxyphenyl)prop-2-enoyl]oxy})oxan-2-yl]methyl (2e)-3-(4-methoxyphenyl)prop-2-enoate)

SMILES for NP0278767 ([(2r,3r,4s,5r,6s)-3,5-dihydroxy-4,6-bis({[(2e)-3-(4-methoxyphenyl)prop-2-enoyl]oxy})oxan-2-yl]methyl (2e)-3-(4-methoxyphenyl)prop-2-enoate)

INCHI for NP0278767 ([(2r,3r,4s,5r,6s)-3,5-dihydroxy-4,6-bis({[(2e)-3-(4-methoxyphenyl)prop-2-enoyl]oxy})oxan-2-yl]methyl (2e)-3-(4-methoxyphenyl)prop-2-enoate)

Structure for NP0278767 ([(2r,3r,4s,5r,6s)-3,5-dihydroxy-4,6-bis({[(2e)-3-(4-methoxyphenyl)prop-2-enoyl]oxy})oxan-2-yl]methyl (2e)-3-(4-methoxyphenyl)prop-2-enoate)

3D Structure for NP0278767 ([(2r,3r,4s,5r,6s)-3,5-dihydroxy-4,6-bis({[(2e)-3-(4-methoxyphenyl)prop-2-enoyl]oxy})oxan-2-yl]methyl (2e)-3-(4-methoxyphenyl)prop-2-enoate)