NP-MRD: Showing NP-Card for (2r,3s,4r,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0220249)

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Record Information

Version

2.0

Created at

2022-09-05 21:30:25 UTC

Updated at

2022-09-05 21:30:25 UTC

NP-MRD ID

NP0220249

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,4r,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Description

Lugrandoside belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. (2r,3s,4r,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Digitalis cariensis, Digitalis ferruginea, Digitalis grandiflora and Fraxinus ornus. (2r,3s,4r,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate was first documented in 2002 (PMID: 12426957). Based on a literature review a small amount of articles have been published on Lugrandoside (PMID: 31014930) (PMID: 12377242) (PMID: 28078026).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052223302D          

 45 48  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309052223302D          

 45 48  0  0  1  0            999 V2000
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   -7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4315   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4315   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 12  1  0  0  0  0
  2 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  1  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 34 41  1  0  0  0  0
 30 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 14 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0220249

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCC3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O16/c30-11-19-22(36)23(37)25(39)29(43-19)42-12-20-27(45-21(35)6-3-13-1-4-15(31)17(33)9-13)24(38)26(40)28(44-20)41-8-7-14-2-5-16(32)18(34)10-14/h1-6,9-10,19-20,22-34,36-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23+,24-,25-,26-,27-,28-,29-/m1/s1

> <INCHI_KEY>
YKBRODKARMTLPL-NTBOYMNJSA-N

> <FORMULA>
C29H36O16

> <MOLECULAR_WEIGHT>
640.591

> <EXACT_MASS>
640.200335079

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
62.48684052854051

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
-0.22748460633333256

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.643106876862774

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.010180304580931

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721392833

> <JCHEM_POLAR_SURFACE_AREA>
265.52

> <JCHEM_REFRACTIVITY>
149.94680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <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  O   UNK     0     -10.669  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -21.339  -7.700   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -21.339  -4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -13.337   1.540   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -17.338   6.930   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -14.670   6.930   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -14.670   8.470   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5                                                       
CONECT   13    2   14                                                       
CONECT   14   13   15   44                                                  
CONECT   15   14   16   29                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   18   28                                                  
CONECT   28   27                                                            
CONECT   29   15   30                                                       
CONECT   30   29   31   42                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   34                                                       
CONECT   42   30   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   14   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₆O₁₆

Average Mass

640.5910 Da

Monoisotopic Mass

640.20034 Da

IUPAC Name

(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCC3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C29H36O16/c30-11-19-22(36)23(37)25(39)29(43-19)42-12-20-27(45-21(35)6-3-13-1-4-15(31)17(33)9-13)24(38)26(40)28(44-20)41-8-7-14-2-5-16(32)18(34)10-14/h1-6,9-10,19-20,22-34,36-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23+,24-,25-,26-,27-,28-,29-/m1/s1

InChI Key

YKBRODKARMTLPL-NTBOYMNJSA-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
Digitalis cariensis	LOTUS Database	35616633
Digitalis ferruginea	LOTUS Database	35616633
Digitalis grandiflora	LOTUS Database	35616633
Fraxinus ornus	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
Disaccharide
Glycosyl compound
O-glycosyl compound
Tyrosol derivative
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Oxane
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Primary alcohol
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	-0.23	ChemAxon
pKa (Strongest Acidic)	9.01	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	265.52 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	149.95 m³·mol⁻¹	ChemAxon
Polarizability	62.49 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

C00037437

Chemspider ID

8230469

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10054909

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kutluay VM, Ishiuchi K, Makino T, Saracoglu I: Cytotoxic phenylethanoid glycosides from Digitalis davisiana Heywood: Evaluation of structure activity relationships and chemotaxonomical significance of isolated compounds. Fitoterapia. 2019 Jun;135:90-98. doi: 10.1016/j.fitote.2019.04.009. Epub 2019 Apr 20. [PubMed:31014930 ]
Kirmizibekmez H, Tasdemir D, Ersoz T, Ireland CM, Calis I: A new pregnane glycoside and a furostanol glycoside from Digitalis cariensis. Pharmazie. 2002 Oct;57(10):716-20. [PubMed:12426957 ]
Luo Y, Feng C, Tian Y, Zhang G: Glycosides from Dicliptera riparia. Phytochemistry. 2002 Oct;61(4):449-54. doi: 10.1016/s0031-9422(02)00243-1. [PubMed:12377242 ]
Li C, Huang Y, Yao X, Hu B, Wu S, Chen G, Lv X, Tian F: Lugrandoside attenuates LPS-induced acute respiratory distress syndrome by anti-inflammation and anti-apoptosis in mice. Am J Transl Res. 2016 Dec 15;8(12):5557-5568. eCollection 2016. [PubMed:28078026 ]
LOTUS database [Link]

Showing NP-Card for (2r,3s,4r,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0220249)

MOL for NP0220249 ((2r,3s,4r,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0220249 ((2r,3s,4r,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0220249 ((2r,3s,4r,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0220249 ((2r,3s,4r,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0220249 ((2r,3s,4r,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0220249 ((2r,3s,4r,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0220249 ((2r,3s,4r,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0220249 ((2r,3s,4r,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0220249 ((2r,3s,4r,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0220249 ((2r,3s,4r,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)