NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2e)-3-[(2r,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 (NP0174378)

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Record Information

Version

2.0

Created at

2022-09-03 11:37:15 UTC

Updated at

2022-09-03 11:37:15 UTC

NP-MRD ID

NP0174378

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2e)-3-[(2r,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

Description

Woorenoside III 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. [(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2e)-3-[(2r,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 is found in Coptis japonica. Based on a literature review very few articles have been published on Woorenoside III.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032213372D          

 47 50  0  0  1  0            999 V2000
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    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  1  0  0  0  0
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  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  1  0  0  0  0
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 10 46  1  0  0  0  0
 46 47  1  6  0  0  0
M  END

     RDKit          3D

 89 92  0  0  0  0  0  0  0  0999 V2000
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   10.5547   -0.9308    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309032213372D          

 47 50  0  0  1  0            999 V2000
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    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
    5.0013   -7.0125    0.0000 C   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
    5.7158   -5.7750    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
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149   -8.0924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4698   -8.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2768   -9.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6998   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5248   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9373   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7623   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1748   -5.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9998   -5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1748   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9998   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4123   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7623   -8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1748   -8.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7623   -9.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9373   -8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149   -6.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    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  1  0  0  0  0
  4  5  1  0  0  0  0
  2  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  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  2  0  0  0  0
 29 40  1  0  0  0  0
 28 41  1  0  0  0  0
 22 41  1  0  0  0  0
 12 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 10 46  1  0  0  0  0
 46 47  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0174378

> <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-CTOQLXJKSA-N

> <FORMULA>
C33H42O14

> <MOLECULAR_WEIGHT>
662.685

> <EXACT_MASS>
662.257456032

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
69.6449735838329

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2E)-3-[(2R,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>
166.50169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2E)-3-[(2R,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                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335 -15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002 -15.400   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -9.336 -14.630   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.001 -13.090   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.667 -15.400   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000 -15.400   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.669 -10.780   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.468 -15.106   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.944 -16.571   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      15.450 -16.891   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.373 -13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.913 -13.860   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.683 -12.526   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.223 -12.526   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      18.993 -11.193   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      20.533 -11.193   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.993 -13.860   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      20.533 -13.860   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      21.303 -12.526   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.223 -15.194   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      18.993 -16.527   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      18.223 -17.861   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.683 -15.194   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.468 -12.614   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.001 -17.710   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.334 -17.710   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   46                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   42                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   41                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   17                                                       
CONECT   25   23   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   41                                                  
CONECT   29   28   30   40                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   29                                                       
CONECT   41   28   22                                                       
CONECT   42   12   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   10   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₂O₁₄

Average Mass

662.6850 Da

Monoisotopic Mass

662.25746 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2E)-3-[(2R,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

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-CTOQLXJKSA-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
Coptis japonica	LOTUS Database	35616633

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
Anisole
Phenol ether
Methoxybenzene
Styrene
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Monosaccharide
Oxane
Monocyclic benzene moiety
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Secondary alcohol
Polyol
Ether
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Primary alcohol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
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	69.64 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

C00047125

Chemspider ID

8637449

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10462037

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2e)-3-[(2r,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 (NP0174378)

MOL for NP0174378 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2e)-3-[(2r,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)

3D MOL for NP0174378 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2e)-3-[(2r,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)

3D SDF for NP0174378 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2e)-3-[(2r,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)

3D-SDF for NP0174378 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2e)-3-[(2r,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)

PDB for NP0174378 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2e)-3-[(2r,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)

3D PDB for NP0174378 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2e)-3-[(2r,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)

SMILES for NP0174378 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2e)-3-[(2r,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)

INCHI for NP0174378 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2e)-3-[(2r,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 for NP0174378 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2e)-3-[(2r,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)

3D Structure for NP0174378 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2e)-3-[(2r,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)