NP-MRD: Showing NP-Card for 3,4-dihydroxy-5-{[(2z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (NP0190320)

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Record Information

Version

2.0

Created at

2022-09-04 06:57:53 UTC

Updated at

2022-09-04 06:57:53 UTC

NP-MRD ID

NP0190320

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4-dihydroxy-5-{[(2z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Description

Raphanusol A belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. Raphanusol A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Raphanusol A has been detected, but not quantified in, root vegetables. This could make raphanusol a a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061310542D          

 53 56  0  0  0  0            999 V2000
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
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 53 24  1  0  0  0  0
 53 34  1  0  0  0  0
M  END

     RDKit          3D

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 14 63  1  1
 15 64  1  0
 32 76  1  0
 31 73  1  0
 31 74  1  0
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 28 72  1  0
M  END


  Mrv0541 05061310542D          

 53 56  0  0  0  0            999 V2000
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   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 15  5  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16  6  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23  7  1  0  0  0  0
 24  8  1  0  0  0  0
 25 17  2  0  0  0  0
 25 18  1  0  0  0  0
 26 19  2  0  0  0  0
 26 20  1  0  0  0  0
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 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 22  1  0  0  0  0
 32 29  1  0  0  0  0
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 34 31  1  0  0  0  0
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 45 17  1  0  0  0  0
 46  2  1  0  0  0  0
 46 18  1  0  0  0  0
 47  3  1  0  0  0  0
 47 19  1  0  0  0  0
 48  4  1  0  0  0  0
 48 20  1  0  0  0  0
 49 14  1  0  0  0  0
 49 33  1  0  0  0  0
 50 21  1  0  0  0  0
 50 33  1  0  0  0  0
 51 22  1  0  0  0  0
 51 34  1  0  0  0  0
 52 23  1  0  0  0  0
 52 32  1  0  0  0  0
 53 24  1  0  0  0  0
 53 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0190320

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C/C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(OC(=O)\C=C/C3=CC(OC)=C(O)C(OC)=C3)C(O)C2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O19/c1-45-17-9-15(10-18(46-2)25(17)38)5-7-23(36)52-32-22(14-49-33-30(43)28(41)27(40)21(13-35)50-33)51-34(31(44)29(32)42)53-24(37)8-6-16-11-19(47-3)26(39)20(12-16)48-4/h5-12,21-22,27-35,38-44H,13-14H2,1-4H3/b7-5-,8-6-

> <INCHI_KEY>
BNNDGKUSPRXSPJ-SFECMWDFSA-N

> <FORMULA>
C34H42O19

> <MOLECULAR_WEIGHT>
754.6859

> <EXACT_MASS>
754.232029162

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
73.83108814818235

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxy-5-{[(2Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.12659086633333327

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.588101299414202

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.987027586866454

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322416

> <JCHEM_POLAR_SURFACE_AREA>
279.04999999999995

> <JCHEM_REFRACTIVITY>
177.28670000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-5-{[(2Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   45                                                            
CONECT    2   46                                                            
CONECT    3   47                                                            
CONECT    4   48                                                            
CONECT    5    7   15                                                       
CONECT    6    8   16                                                       
CONECT    7    5   23                                                       
CONECT    8    6   24                                                       
CONECT    9   15   17                                                       
CONECT   10   15   18                                                       
CONECT   11   16   19                                                       
CONECT   12   16   20                                                       
CONECT   13   21   35                                                       
CONECT   14   22   49                                                       
CONECT   15    5    9   10                                                  
CONECT   16    6   11   12                                                  
CONECT   17    9   25   45                                                  
CONECT   18   10   25   46                                                  
CONECT   19   11   26   47                                                  
CONECT   20   12   26   48                                                  
CONECT   21   13   27   50                                                  
CONECT   22   14   32   51                                                  
CONECT   23    7   36   52                                                  
CONECT   24    8   37   53                                                  
CONECT   25   17   18   38                                                  
CONECT   26   19   20   39                                                  
CONECT   27   21   28   40                                                  
CONECT   28   27   30   41                                                  
CONECT   29   31   32   42                                                  
CONECT   30   28   33   43                                                  
CONECT   31   29   34   44                                                  
CONECT   32   22   29   52                                                  
CONECT   33   30   49   50                                                  
CONECT   34   31   51   53                                                  
CONECT   35   13                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39   26                                                            
CONECT   40   27                                                            
CONECT   41   28                                                            
CONECT   42   29                                                            
CONECT   43   30                                                            
CONECT   44   31                                                            
CONECT   45    1   17                                                       
CONECT   46    2   18                                                       
CONECT   47    3   19                                                       
CONECT   48    4   20                                                       
CONECT   49   14   33                                                       
CONECT   50   21   33                                                       
CONECT   51   22   34                                                       
CONECT   52   23   32                                                       
CONECT   53   24   34                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

View in JSmol

Synonyms

Value	Source
1,4-Di-O-sinapoylgentiobiose	HMDB
6-O-b-D-Glucopyranosyl-b-D-glucopyranose-1,4-bis[3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoate], 9ci	HMDB
4,5-Dihydroxy-6-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₄H₄₂O₁₉

Average Mass

754.6859 Da

Monoisotopic Mass

754.23203 Da

IUPAC Name

3,4-dihydroxy-5-{[(2Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Traditional Name

3,4-dihydroxy-5-{[(2Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C/C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(OC(=O)\C=C/C3=CC(OC)=C(O)C(OC)=C3)C(O)C2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C34H42O19/c1-45-17-9-15(10-18(46-2)25(17)38)5-7-23(36)52-32-22(14-49-33-30(43)28(41)27(40)21(13-35)50-33)51-34(31(44)29(32)42)53-24(37)8-6-16-11-19(47-3)26(39)20(12-16)48-4/h5-12,21-22,27-35,38-44H,13-14H2,1-4H3/b7-5-,8-6-

InChI Key

BNNDGKUSPRXSPJ-SFECMWDFSA-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

Not Available

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
Cinnamic acid ester
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
Dimethoxybenzene
Methoxyphenol
M-dimethoxybenzene
Phenol ether
Anisole
Phenoxy compound
Methoxybenzene
Styrene
Fatty acid ester
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Ether
Oxacycle
Acetal
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Organic oxygen compound
Primary 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	0.89	ALOGPS
logP	0.13	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.99	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	279.05 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	177.29 m³·mol⁻¹	ChemAxon
Polarizability	73.83 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

HMDB0039175

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018702

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

131752568

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,4-dihydroxy-5-{[(2z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (NP0190320)

MOL for NP0190320 (3,4-dihydroxy-5-{[(2z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D MOL for NP0190320 (3,4-dihydroxy-5-{[(2z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D SDF for NP0190320 (3,4-dihydroxy-5-{[(2z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D-SDF for NP0190320 (3,4-dihydroxy-5-{[(2z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

PDB for NP0190320 (3,4-dihydroxy-5-{[(2z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D PDB for NP0190320 (3,4-dihydroxy-5-{[(2z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

SMILES for NP0190320 (3,4-dihydroxy-5-{[(2z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

INCHI for NP0190320 (3,4-dihydroxy-5-{[(2z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

Structure for NP0190320 (3,4-dihydroxy-5-{[(2z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D Structure for NP0190320 (3,4-dihydroxy-5-{[(2z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)