NP-MRD: Showing NP-Card for 2-(4-hydroxyphenyl)ethyl (4s,5e,6s)-5-ethylidene-4-{2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate (NP0153541)

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Record Information

Version

2.0

Created at

2022-09-02 10:13:11 UTC

Updated at

2022-09-02 10:13:12 UTC

NP-MRD ID

NP0153541

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(4-hydroxyphenyl)ethyl (4s,5e,6s)-5-ethylidene-4-{2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

Description

Fraxiformoside belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. 2-(4-hydroxyphenyl)ethyl (4s,5e,6s)-5-ethylidene-4-{2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate is found in Fraxinus formosana, Fraxinus malacophylla and Syringa persica. Based on a literature review very few articles have been published on Fraxiformoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022212132D          

 45 48  0  0  1  0            999 V2000
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   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309022212132D          

 45 48  0  0  1  0            999 V2000
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    1.4289   -4.1250    0.0000 C   0  0  2  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
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    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
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573   -3.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  1  0  0  0
  4 17  1  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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
 19 32  1  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  2  0  0  0  0
 37 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0153541

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C([C@H]1CC(=O)OC1=CC=C(CCO)C=C1)C(=O)OCCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O13/c1-2-22-23(15-26(36)43-21-9-5-18(6-10-21)11-13-33)24(30(40)41-14-12-19-3-7-20(35)8-4-19)17-42-31(22)45-32-29(39)28(38)27(37)25(16-34)44-32/h2-10,17,23,25,27-29,31-35,37-39H,11-16H2,1H3/b22-2+/t23-,25+,27+,28-,29+,31-,32-/m0/s1

> <INCHI_KEY>
XWWIKNIPMBZMKG-OAGSKOTGSA-N

> <FORMULA>
C32H38O13

> <MOLECULAR_WEIGHT>
630.643

> <EXACT_MASS>
630.231241284

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
65.46063887351218

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)ethyl (2S,3E,4S)-3-ethylidene-4-{2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl}-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.5941109636666675

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.207267552407536

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.50288065399926

> <JCHEM_PKA_STRONGEST_BASIC>
-2.411237670715227

> <JCHEM_POLAR_SURFACE_AREA>
201.66999999999996

> <JCHEM_REFRACTIVITY>
157.58579999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-{2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl}-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.574  -6.636   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   32                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    6   16                                                  
CONECT   16   15                                                            
CONECT   17    4   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   32                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   25                                                       
CONECT   32   19    3   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   40   45                                                       
CONECT   45   44   37                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₈O₁₃

Average Mass

630.6430 Da

Monoisotopic Mass

630.23124 Da

IUPAC Name

2-(4-hydroxyphenyl)ethyl (2S,3E,4S)-3-ethylidene-4-{2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl}-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

Traditional Name

2-(4-hydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-{2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl}-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

CAS Registry Number

Not Available

SMILES

C\C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C([C@H]1CC(=O)OC1=CC=C(CCO)C=C1)C(=O)OCCC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C32H38O13/c1-2-22-23(15-26(36)43-21-9-5-18(6-10-21)11-13-33)24(30(40)41-14-12-19-3-7-20(35)8-4-19)17-42-31(22)45-32-29(39)28(38)27(37)25(16-34)44-32/h2-10,17,23,25,27-29,31-35,37-39H,11-16H2,1H3/b22-2+/t23-,25+,27+,28-,29+,31-,32-/m0/s1

InChI Key

XWWIKNIPMBZMKG-OAGSKOTGSA-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
Fraxinus formosana	LOTUS Database	35616633
Fraxinus malacophylla	LOTUS Database	35616633
Syringa persica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Glycosyl compound
Secoiridoid-skeleton
O-glycosyl compound
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Phenol ester
Tyrosol derivative
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Phenol
Sugar acid
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous ester
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Primary alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
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	1.91	ALOGPS
logP	1.59	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.67 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	157.59 m³·mol⁻¹	ChemAxon
Polarizability	65.46 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

C00036444

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

Not Available

PubChem Compound

102170420

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 2-(4-hydroxyphenyl)ethyl (4s,5e,6s)-5-ethylidene-4-{2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate (NP0153541)

MOL for NP0153541 (2-(4-hydroxyphenyl)ethyl (4s,5e,6s)-5-ethylidene-4-{2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

3D MOL for NP0153541 (2-(4-hydroxyphenyl)ethyl (4s,5e,6s)-5-ethylidene-4-{2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

3D SDF for NP0153541 (2-(4-hydroxyphenyl)ethyl (4s,5e,6s)-5-ethylidene-4-{2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

3D-SDF for NP0153541 (2-(4-hydroxyphenyl)ethyl (4s,5e,6s)-5-ethylidene-4-{2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

PDB for NP0153541 (2-(4-hydroxyphenyl)ethyl (4s,5e,6s)-5-ethylidene-4-{2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

3D PDB for NP0153541 (2-(4-hydroxyphenyl)ethyl (4s,5e,6s)-5-ethylidene-4-{2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

SMILES for NP0153541 (2-(4-hydroxyphenyl)ethyl (4s,5e,6s)-5-ethylidene-4-{2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

INCHI for NP0153541 (2-(4-hydroxyphenyl)ethyl (4s,5e,6s)-5-ethylidene-4-{2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

Structure for NP0153541 (2-(4-hydroxyphenyl)ethyl (4s,5e,6s)-5-ethylidene-4-{2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)

3D Structure for NP0153541 (2-(4-hydroxyphenyl)ethyl (4s,5e,6s)-5-ethylidene-4-{2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl}-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate)