NP-MRD: Showing NP-Card for (2r,3r,4r,5r,6r)-4-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate (NP0262066)

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Record Information

Version

2.0

Created at

2022-09-08 04:41:21 UTC

Updated at

2022-09-08 04:41:21 UTC

NP-MRD ID

NP0262066

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Ligupurpuroside B belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. (2r,3r,4r,5r,6r)-4-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate is found in Ligustrum robustum. (2r,3r,4r,5r,6r)-4-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate was first documented in 2003 (PMID: 12828473). Based on a literature review a small amount of articles have been published on ligupurpuroside B (PMID: 34609151) (PMID: 30223054) (PMID: 30213239) (PMID: 27473966).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082206412D          

 52 56  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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
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 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 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
  6 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
  4 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  6  0  0  0
 43 42  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 43 51  1  0  0  0  0
 51 52  1  1  0  0  0
M  END

     RDKit          3D

 98102  0  0  0  0  0  0  0  0999 V2000
    3.9653    0.2704   -1.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763    0.0599   -0.4924 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.9552   -0.4095    0.9226 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.0365   -2.7277    0.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795   -3.5761    1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115   -4.0667    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9601   -4.9822    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1029   -4.5285    1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9317   -5.4149    2.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6846   -6.7685    2.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5345   -7.2217    1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4036   -0.3751   -1.8721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0170   -0.5934   -3.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -0.9860   -3.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5398    1.9013   -1.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2223    3.0372   -1.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8087   -0.1051    1.6259 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.0468    0.5148    0.6863 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1623   -0.2803    0.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466    0.3585    0.4416 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.8313   -1.1996   -0.3863 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1434   -1.9405   -1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0973   -0.6496    0.2290 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6656   -1.6095    1.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6901    0.5958    1.0150 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.3052    0.3377    1.6215 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0215    1.3896    2.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6561    1.1321   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4318    0.8734    1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
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 46 45  1  0
 45 44  1  0
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M  END


  Mrv1652309082206412D          

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    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
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 49 51  1  0  0  0  0
 43 51  1  0  0  0  0
 51 52  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0262066

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@H](OCCC4=CC=C(O)C=C4)O[C@H](CO)[C@H]3OC(=O)\C=C\C3=CC=C(O)C=C3)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O17/c1-16-24(40)25(41)27(43)34(47-16)51-30-17(2)48-35(28(44)26(30)42)52-32-29(45)33(46-14-13-19-5-10-21(38)11-6-19)49-22(15-36)31(32)50-23(39)12-7-18-3-8-20(37)9-4-18/h3-12,16-17,22,24-38,40-45H,13-15H2,1-2H3/b12-7+/t16-,17-,22+,24-,25+,26-,27+,28+,29+,30-,31+,32+,33+,34-,35-/m0/s1

> <INCHI_KEY>
FNUMFJHHCJMAHD-CJEBOOSQSA-N

> <FORMULA>
C35H46O17

> <MOLECULAR_WEIGHT>
738.736

> <EXACT_MASS>
738.273500021

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
73.84731064698612

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
0.7026303246666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.254745134399174

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.333723473718297

> <JCHEM_PKA_STRONGEST_BASIC>
-3.61218260882677

> <JCHEM_POLAR_SURFACE_AREA>
263.74999999999994

> <JCHEM_REFRACTIVITY>
175.31090000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -13.337   4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   37                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13                                                       
CONECT   20    9   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21    6   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   30                                                       
CONECT   37    4   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    2   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   51                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   43   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₆O₁₇

Average Mass

738.7360 Da

Monoisotopic Mass

738.27350 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@H](OCCC4=CC=C(O)C=C4)O[C@H](CO)[C@H]3OC(=O)\C=C\C3=CC=C(O)C=C3)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C35H46O17/c1-16-24(40)25(41)27(43)34(47-16)51-30-17(2)48-35(28(44)26(30)42)52-32-29(45)33(46-14-13-19-5-10-21(38)11-6-19)49-22(15-36)31(32)50-23(39)12-7-18-3-8-20(37)9-4-18/h3-12,16-17,22,24-38,40-45H,13-15H2,1-2H3/b12-7+/t16-,17-,22+,24-,25+,26-,27+,28+,29+,30-,31+,32+,33+,34-,35-/m0/s1

InChI Key

FNUMFJHHCJMAHD-CJEBOOSQSA-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
Ligustrum robustum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Tyrosol derivative
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.7	ChemAxon
pKa (Strongest Acidic)	9.33	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	263.75 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	175.31 m³·mol⁻¹	ChemAxon
Polarizability	73.85 Å³	ChemAxon
Number of Rings	5	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

C00044878

Chemspider ID

8277030

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10101498

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

He ZD, Lau KM, But PP, Jiang RW, Dong H, Ma SC, Fung KP, Ye WC, Sun HD: Antioxidative glycosides from the leaves of Ligustrum robustum. J Nat Prod. 2003 Jun;66(6):851-4. doi: 10.1021/np020568g. [PubMed:12828473 ]
Yang Y, Wu Y, Zhuang Y, Liu T: Discovery of Glycosyltransferases Involved in the Biosynthesis of Ligupurpuroside B. Org Lett. 2021 Oct 15;23(20):7851-7854. doi: 10.1021/acs.orglett.1c02873. Epub 2021 Oct 5. [PubMed:34609151 ]
Ying M, Meti MD, Xu H, Wang Y, Lin J, Wu Z, Han Q, Xu X, He Z, Hong W, Hu Z: Binding mechanism of lipase to Ligupurpuroside B extracted from Ku-Ding tea as studied by multi-spectroscopic and molecular docking methods. Int J Biol Macromol. 2018 Dec;120(Pt B):1345-1352. doi: 10.1016/j.ijbiomac.2018.09.086. Epub 2018 Sep 15. [PubMed:30223054 ]
Meti MD, Lin J, Wang Y, Wu Z, Xu H, Xu X, Han Q, Ying M, Hu Z, He Z: Trypsin inhibition by Ligupurpuroside B as studied using spectroscopic, CD, and molecular docking techniques. J Biomol Struct Dyn. 2019 Aug;37(13):3379-3387. doi: 10.1080/07391102.2018.1515115. Epub 2018 Nov 17. [PubMed:30213239 ]
Chen QQ, Guo JR, Feng SM, Wang CY, Zhang W: Quantitation of ligupurpurosides B and C in rat plasma using HPLC-MS/MS. Chin J Nat Med. 2016 Jun;14(6):473-80. doi: 10.1016/S1875-5364(16)30045-0. [PubMed:27473966 ]
LOTUS database [Link]

Showing NP-Card for (2r,3r,4r,5r,6r)-4-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate (NP0262066)

MOL for NP0262066 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0262066 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0262066 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0262066 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0262066 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0262066 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0262066 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0262066 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0262066 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0262066 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)