NP-MRD: Showing NP-Card for Woorenoside III (NP0081300)

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Record Information

Version

2.0

Created at

2022-04-29 02:15:23 UTC

Updated at

2022-04-29 02:15:23 UTC

NP-MRD ID

NP0081300

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Woorenoside III

Description

[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-{[(2E)-3-[(2S,3S)-3-(hydroxymethyl)-7-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-yl]oxy}oxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. Woorenoside III is found in Coptis japonica . Based on a literature review very few articles have been published on [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-{[(2E)-3-[(2S,3S)-3-(hydroxymethyl)-7-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-yl]oxy}oxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204152D          

 47 50  0  0  1  0            999 V2000
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  1  2  2  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652304292204152D          

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   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584   -2.4930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2788   -2.4068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6144   -3.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913   -1.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5163   -1.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9288   -0.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5163   -0.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913   -0.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2788   -0.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2788    0.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4538    0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9288    0.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5163    1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7538   -0.9779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1663   -0.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063   -1.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613   -1.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   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   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    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
    5.7158   -5.7750    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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  6  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 22  1  6  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  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  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  6  0  0  0
 34 37  1  1  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0081300

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2O[C@@H]([C@H](CO)C2=CC(\C=C\CO[C@H]2O[C@@H](COC(=O)C(=C)CCO)[C@@H](O)[C@@H](O)[C@@H]2O)=C1)C1=CC(OC)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O14/c1-17(8-9-34)32(39)45-16-25-26(36)27(37)28(38)33(46-25)44-10-6-7-18-11-20-21(15-35)29(47-30(20)22(12-18)40-2)19-13-23(41-3)31(43-5)24(14-19)42-4/h6-7,11-14,21,25-29,33-38H,1,8-10,15-16H2,2-5H3/b7-6+/t21-,25+,26-,27-,28+,29-,33+/m1/s1

> <INCHI_KEY>
NODYDDIWONUPOD-VTCDZIDPSA-N

> <FORMULA>
C33H42O14

> <MOLECULAR_WEIGHT>
662.685

> <EXACT_MASS>
662.257456032

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
69.5246134017635

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-{[(2E)-3-[(2S,3S)-3-(hydroxymethyl)-7-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-yl]oxy}oxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
0.8847916666666664

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.20989806559336

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.211584277757566

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4008381427741643

> <JCHEM_POLAR_SURFACE_AREA>
192.06

> <JCHEM_REFRACTIVITY>
166.50170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-{[(2E)-3-[(2S,3S)-3-(hydroxymethyl)-7-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-yl]oxy}oxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.322  -4.654   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.854  -4.493   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -10.480  -5.900   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -10.624  -3.159   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.164  -3.159   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.934  -1.825   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.164  -0.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.624  -0.492   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.854  -1.825   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -9.854   0.842   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.314   0.842   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -12.934   0.842   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -12.164   2.176   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -14.474  -1.825   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -15.244  -0.492   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.292  -3.509   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.768  -2.045   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -12.003  -8.470   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      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.667 -10.780   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.000 -10.780   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000 -15.400   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.669 -10.780   0.000  0.00  0.00           O+0
CONECT    1    2    6   26                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   22                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   13   19                                                       
CONECT   19   18                                                            
CONECT   20   12   21                                                       
CONECT   21   20                                                            
CONECT   22    7   23                                                       
CONECT   23   22                                                            
CONECT   24    3   25                                                       
CONECT   25   24                                                            
CONECT   26    1   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   30   36                                                  
CONECT   36   35                                                            
CONECT   37   34                                                            
CONECT   38   33                                                            
CONECT   39   32   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Value	Source
[(2S,3S,4R,5S,6S)-3,4,5-Trihydroxy-6-{[(2E)-3-[(2S,3S)-3-(hydroxymethyl)-7-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-yl]oxy}oxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoic acid	Generator

Chemical Formula

C₃₃H₄₂O₁₄

Average Mass

662.6850 Da

Monoisotopic Mass

662.25746 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C2O[C@@H]([C@H](CO)C2=CC(\C=C\CO[C@H]2O[C@@H](COC(=O)C(=C)CCO)[C@@H](O)[C@@H](O)[C@@H]2O)=C1)C1=CC(OC)=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C33H42O14/c1-17(8-9-34)32(39)45-16-25-26(36)27(37)28(38)33(46-25)44-10-6-7-18-11-20-21(15-35)29(47-30(20)22(12-18)40-2)19-13-23(41-3)31(43-5)24(14-19)42-4/h6-7,11-14,21,25-29,33-38H,1,8-10,15-16H2,2-5H3/b7-6+/t21-,25+,26-,27-,28+,29-,33+/m1/s1

InChI Key

NODYDDIWONUPOD-VTCDZIDPSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Coptis japonica	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Lignan glycoside
Saccharolipid
Neolignan skeleton
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Coumaran
Benzofuran
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.79	ALOGPS
logP	0.88	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	192.06 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	166.5 m³·mol⁻¹	ChemAxon
Polarizability	69.52 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

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

163041078

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Woorenoside III (NP0081300)

MOL for NP0081300 (Woorenoside III)

3D MOL for NP0081300 (Woorenoside III)

3D SDF for NP0081300 (Woorenoside III)

3D-SDF for NP0081300 (Woorenoside III)

PDB for NP0081300 (Woorenoside III)

3D PDB for NP0081300 (Woorenoside III)

SMILES for NP0081300 (Woorenoside III)

INCHI for NP0081300 (Woorenoside III)

Structure for NP0081300 (Woorenoside III)

3D Structure for NP0081300 (Woorenoside III)