NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{2-hydroxy-4-[(1e)-3-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenoxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0311573)

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Record Information

Version

2.0

Created at

2022-09-11 07:39:27 UTC

Updated at

2022-09-11 07:39:27 UTC

NP-MRD ID

NP0311573

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{2-hydroxy-4-[(1e)-3-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenoxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

CHEMBL3590575 belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{2-hydroxy-4-[(1e)-3-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenoxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Clematis tashiroi. Based on a literature review very few articles have been published on CHEMBL3590575.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112209392D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309112209392D          

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   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7184  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4328  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -15.2625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0039  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    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
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  1  0  0  0
 19 36  1  0  0  0  0
 36 37  2  0  0  0  0
 16 37  1  0  0  0  0
 37 38  1  0  0  0  0
 14 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 12 43  1  0  0  0  0
 43 44  1  1  0  0  0
  5 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
  3 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0311573

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC3=CC=C(\C=C\C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H36O17/c1-43-19-11-15(2-6-16(19)33)4-8-22(35)44-13-21-25(38)27(40)28(41)30(47-21)45-18-7-3-14(10-17(18)34)5-9-23(36)48-31-29(42)26(39)24(37)20(12-32)46-31/h2-11,20-21,24-34,37-42H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24-,25-,26+,27+,28-,29-,30-,31+/m1/s1

> <INCHI_KEY>
GESDPGMCBUDDMA-NSWVMONVSA-N

> <FORMULA>
C31H36O17

> <MOLECULAR_WEIGHT>
680.612

> <EXACT_MASS>
680.195249699

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
66.6477524834988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-hydroxy-4-[(1E)-3-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenoxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
-0.2011931060000006

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.075741019281985

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.454583413124608

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483980068990904

> <JCHEM_POLAR_SURFACE_AREA>
271.59

> <JCHEM_REFRACTIVITY>
159.60910000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-hydroxy-4-[(1E)-3-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenoxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      21.339 -13.860   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      25.340 -14.630   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      26.674 -13.860   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      28.007 -14.630   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      25.340 -23.870   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      28.007 -23.870   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      28.007 -25.410   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      29.341 -26.180   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      29.341 -27.720   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.675 -28.490   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      32.008 -27.720   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      28.007 -28.490   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      28.007 -30.030   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      26.674 -27.720   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      25.340 -28.490   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      26.674 -26.180   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      25.340 -25.410   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      25.340 -16.170   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      26.674 -12.320   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      28.007 -11.550   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      25.340 -11.550   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      25.340 -10.010   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      24.006 -12.320   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      22.673 -11.550   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   47                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   45                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   43                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   39                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   37                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   36                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   25   35                                                  
CONECT   35   34                                                            
CONECT   36   19   37                                                       
CONECT   37   36   16   38                                                  
CONECT   38   37                                                            
CONECT   39   14   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   12   44                                                  
CONECT   44   43                                                            
CONECT   45    5   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46    3   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₆O₁₇

Average Mass

680.6120 Da

Monoisotopic Mass

680.19525 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC3=CC=C(\C=C\C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O

InChI Identifier

InChI=1S/C31H36O17/c1-43-19-11-15(2-6-16(19)33)4-8-22(35)44-13-21-25(38)27(40)28(41)30(47-21)45-18-7-3-14(10-17(18)34)5-9-23(36)48-31-29(42)26(39)24(37)20(12-32)46-31/h2-11,20-21,24-34,37-42H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24-,25-,26+,27+,28-,29-,30-,31+/m1/s1

InChI Key

GESDPGMCBUDDMA-NSWVMONVSA-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
Clematis tashiroi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acid glycosides

Alternative Parents

Substituents

Hydroxycinnamic acid glycoside
O-cinnamoyl glycoside
Phenolic glycoside
Cinnamic acid ester
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Styrene
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Acetal
Carboxylic acid derivative
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
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

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

59003388

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122181704

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-{2-hydroxy-4-[(1e)-3-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenoxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0311573)

MOL for NP0311573 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{2-hydroxy-4-[(1e)-3-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenoxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0311573 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{2-hydroxy-4-[(1e)-3-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenoxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0311573 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{2-hydroxy-4-[(1e)-3-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenoxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0311573 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{2-hydroxy-4-[(1e)-3-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenoxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0311573 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{2-hydroxy-4-[(1e)-3-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenoxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0311573 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{2-hydroxy-4-[(1e)-3-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenoxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0311573 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{2-hydroxy-4-[(1e)-3-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenoxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0311573 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{2-hydroxy-4-[(1e)-3-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenoxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0311573 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{2-hydroxy-4-[(1e)-3-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenoxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0311573 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{2-hydroxy-4-[(1e)-3-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]phenoxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)