NP-MRD: Showing NP-Card for [(3s,4r,5s)-5-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate (NP0252553)

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Record Information

Version

2.0

Created at

2022-09-07 16:06:21 UTC

Updated at

2022-09-07 16:06:21 UTC

NP-MRD ID

NP0252553

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(3s,4r,5s)-5-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

Description

Hattushoside belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. [(3s,4r,5s)-5-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate is found in Phlomis grandiflora and Phlomis herba-venti. [(3s,4r,5s)-5-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate was first documented in 2011 (PMID: 21480807). Based on a literature review very few articles have been published on Hattushoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072218062D          

 43 46  0  0  1  0            999 V2000
    0.4739    1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 38  2  0  0  0  0
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 40 41  1  0  0  0  0
 39 42  2  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072218062D          

 43 46  0  0  1  0            999 V2000
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    0.0291   -5.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -7.2431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7002   -7.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -7.9105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2697   -8.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546   -9.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -7.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -7.0706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5817   -6.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173   -6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378   -6.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227   -6.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871   -7.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3721   -8.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1925   -8.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6775   -8.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281   -7.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432   -6.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1665   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892    0.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441    0.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302    0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851    1.4368    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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 14 36  1  0  0  0  0
 10 36  1  0  0  0  0
 36 37  1  6  0  0  0
  5 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  2  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0252553

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1O)C(=O)OC[C@@]1(O)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OCCC2=CC=C(O)C=C2)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O15/c1-37-17-9-15(10-18(38-2)20(17)31)25(35)40-12-28(36)13-41-27(24(28)34)43-23-22(33)21(32)19(11-29)42-26(23)39-8-7-14-3-5-16(30)6-4-14/h3-6,9-10,19,21-24,26-27,29-34,36H,7-8,11-13H2,1-2H3/t19-,21-,22+,23-,24+,26-,27+,28-/m1/s1

> <INCHI_KEY>
YASOFWKKJVCKLV-SBYRWZHCSA-N

> <FORMULA>
C28H36O15

> <MOLECULAR_WEIGHT>
612.581

> <EXACT_MASS>
612.205420459

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
60.95132911841846

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3S,4R,5S)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

> <JCHEM_LOGP>
0.02004922200000106

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.19860981682112

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.42723230303478

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836372259617

> <JCHEM_POLAR_SURFACE_AREA>
223.28999999999996

> <JCHEM_REFRACTIVITY>
143.4226

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,4R,5S)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       0.885   3.506   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.361   2.042   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.330   0.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.806  -0.567   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.225  -1.712   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.251  -3.176   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.758  -3.497   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.779  -4.321   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.303  -5.786   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.364  -5.786   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.088  -7.835   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.564  -9.300   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.104  -9.300   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.009 -10.546   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.382 -11.953   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.851 -12.114   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.054 -10.868   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.225 -13.520   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.307 -13.681   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.130 -14.766   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.503 -16.173   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.409 -17.419   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.661 -14.605   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.288 -13.198   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.819 -13.037   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.446 -11.631   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.977 -11.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.882 -12.716   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.256 -14.122   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.161 -15.368   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.693 -15.207   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -10.598 -16.453   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -10.319 -13.800   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.414 -12.555   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.580  -7.835   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.044  -7.359   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.731  -1.392   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.207   0.073   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.713   0.393   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.189   1.858   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.176   1.217   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.652   2.682   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   38                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   36                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   36                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   16   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   29                                                       
CONECT   36   14   10   37                                                  
CONECT   37   36                                                            
CONECT   38    5   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39    3   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₆O₁₅

Average Mass

612.5810 Da

Monoisotopic Mass

612.20542 Da

IUPAC Name

[(3S,4R,5S)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

Traditional Name

[(3S,4R,5S)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C(=O)OC[C@@]1(O)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OCCC2=CC=C(O)C=C2)[C@@H]1O

InChI Identifier

InChI=1S/C28H36O15/c1-37-17-9-15(10-18(38-2)20(17)31)25(35)40-12-28(36)13-41-27(24(28)34)43-23-22(33)21(32)19(11-29)42-26(23)39-8-7-14-3-5-16(30)6-4-14/h3-6,9-10,19,21-24,26-27,29-34,36H,7-8,11-13H2,1-2H3/t19-,21-,22+,23-,24+,26-,27+,28-/m1/s1

InChI Key

YASOFWKKJVCKLV-SBYRWZHCSA-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
Phlomis grandiflora	LOTUS Database	35616633
Phlomis herba-venti	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Gallic acid or derivatives
O-glycosyl compound
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
M-methoxybenzoic acid or derivatives
Glycosyl compound
Disaccharide
Methoxyphenol
Tyrosol derivative
Benzoate ester
Dimethoxybenzene
M-dimethoxybenzene
Benzoic acid or derivatives
Phenoxy compound
Anisole
Benzoyl
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Oxolane
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Primary alcohol
Alcohol
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	0.02	ChemAxon
pKa (Strongest Acidic)	8.43	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	223.29 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	143.42 m³·mol⁻¹	ChemAxon
Polarizability	60.95 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

9976559

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11801891

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Harput US, Arihan O, Iskit AB, Nagatsu A, Saracoglu I: Antinociceptive, free radical-scavenging, and cytotoxic activities of Acanthus hirsutus Boiss. J Med Food. 2011 Jul-Aug;14(7-8):767-74. doi: 10.1089/jmf.2010.0195. Epub 2011 Apr 11. [PubMed:21480807 ]
LOTUS database [Link]

Showing NP-Card for [(3s,4r,5s)-5-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate (NP0252553)

MOL for NP0252553 ([(3s,4r,5s)-5-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

3D MOL for NP0252553 ([(3s,4r,5s)-5-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

3D SDF for NP0252553 ([(3s,4r,5s)-5-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

3D-SDF for NP0252553 ([(3s,4r,5s)-5-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

PDB for NP0252553 ([(3s,4r,5s)-5-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

3D PDB for NP0252553 ([(3s,4r,5s)-5-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

SMILES for NP0252553 ([(3s,4r,5s)-5-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

INCHI for NP0252553 ([(3s,4r,5s)-5-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

Structure for NP0252553 ([(3s,4r,5s)-5-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate)

3D Structure for NP0252553 ([(3s,4r,5s)-5-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate)