NP-MRD: Showing NP-Card for (-)-Polygalajaponicose I (NP0073679)

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Record Information

Version

2.0

Created at

2022-04-28 18:54:14 UTC

Updated at

2022-04-28 18:54:14 UTC

NP-MRD ID

NP0073679

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Polygalajaponicose I

Description

Polygalajaponicose I 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. (-)-Polygalajaponicose I is found in Polygala japonica. Based on a literature review very few articles have been published on Polygalajaponicose I.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220542D          

115124  0  0  1  0            999 V2000
    4.0542   -1.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472   -1.8796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.9501   -0.4819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7571   -0.3103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3092   -0.9234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1161   -0.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711    0.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0121    0.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8190    0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260    0.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1359    2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838    2.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388    3.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7696    5.8681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.3981    0.1312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531    0.9158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1010    1.5289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3560    2.3136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1629    2.4851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.0423   -2.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
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 17 18  1  0  0  0  0
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 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  6  0  0  0
  4 31  1  1  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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112113  1  0  0  0  0
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109114  1  0  0  0  0
112115  1  0  0  0  0
M  END

     RDKit          3D

205214  0  0  0  0  0  0  0  0999 V2000
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    3.8876    4.2191   -5.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3170    4.0050   -4.9691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159    5.1621   -5.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    5.0399   -7.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282220542D          

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M  END
> <DATABASE_ID>
NP0073679

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@@H](O[C@]4(COC(=O)\C=C\C5=CC=C(O)C=C5)O[C@H](CO)[C@@H](O)[C@@H]4OC(=O)C4=CC=CC=C4)O[C@H](CO)[C@@H](OC(=O)\C=C\C4=CC=C(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C=C4)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](OC(C)=O)[C@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C75H90O40/c1-33-52(86)56(90)59(93)70(102-33)104-41-20-12-37(13-21-41)16-25-51(85)109-64-46(29-78)106-74(115-75(32-101-50(84)23-15-36-10-18-40(81)19-11-36)68(55(89)44(27-76)114-75)113-69(97)39-8-6-5-7-9-39)67(112-72-61(95)58(92)54(88)48(108-72)31-100-49(83)24-17-38-14-22-42(82)43(26-38)98-4)66(64)111-73-62(96)65(63(103-35(3)80)45(28-77)105-73)110-71-60(94)57(91)53(87)47(107-71)30-99-34(2)79/h5-26,33,44-48,52-68,70-74,76-78,81-82,86-96H,27-32H2,1-4H3/b23-15+,24-17+,25-16+/t33-,44+,45+,46+,47+,48+,52-,53+,54+,55+,56+,57-,58-,59+,60+,61+,62+,63+,64+,65+,66-,67+,68-,70-,71-,72-,73-,74+,75-/m0/s1

> <INCHI_KEY>
UAUFKXIOYWZMLH-LLRHLXTGSA-N

> <FORMULA>
C75H90O40

> <MOLECULAR_WEIGHT>
1631.505

> <EXACT_MASS>
1630.500837698

> <JCHEM_ACCEPTOR_COUNT>
34

> <JCHEM_ATOM_COUNT>
205

> <JCHEM_AVERAGE_POLARIZABILITY>
158.48967040279558

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R)-2-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4R,5R,6R)-5-(acetyloxy)-4-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-5-{[(2E)-3-(4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)-2-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoate

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
0.348355565333331

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.988037607715025

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.270110012688983

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678642069487271

> <JCHEM_POLAR_SURFACE_AREA>
592.2400000000002

> <JCHEM_REFRACTIVITY>
375.84869999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R)-2-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4R,5R,6R)-5-(acetyloxy)-4-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-5-{[(2E)-3-(4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)-2-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  O   UNK     0       7.568  -3.188   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.062  -3.509   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.031  -2.364   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.507  -0.899   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.013  -0.579   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.044  -1.724   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.550  -1.404   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.026   0.061   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       7.489   0.885   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.996   1.206   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.502   0.885   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.471   2.670   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.978   2.990   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.454   4.455   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.423   5.599   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.899   7.064   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.405   7.384   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.436   6.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.960   4.775   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.881   8.849   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.388   9.169   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.864  10.634   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.370  10.954   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.400   9.809   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.924   8.345   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.418   8.025   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      17.955   7.200   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      18.907  10.130   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      16.846  12.418   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      13.833  11.778   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.476   0.245   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.952   1.710   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.922   2.854   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.398   4.319   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.904   4.639   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.935   3.494   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.459   2.030   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.441   3.815   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.917   5.279   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.380   6.103   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.350   7.248   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.825   8.713   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.843   6.928   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.367   5.463   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.861   5.143   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.831   6.287   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.676   5.967   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.152   4.503   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.121   3.358   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.385   3.678   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.597   1.893   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.103   1.573   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -3.134   2.718   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.640   2.398   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -2.658   4.182   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -2.559   5.129   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.706   7.112   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       1.306   7.752   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       2.416   2.534   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       3.525  -2.684   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       2.494  -1.540   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       0.988  -1.860   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -0.043  -0.716   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.433   0.749   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.940   1.069   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.970  -0.075   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       4.001   1.069   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       1.464   2.534   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       0.272   2.281   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -1.549  -1.036   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -2.579   0.109   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -4.086  -0.212   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -4.562  -1.676   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -5.116   0.933   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -6.623   0.613   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -7.653   1.757   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -9.159   1.437   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -10.190   2.581   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -9.714   4.046   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -8.208   4.366   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -7.177   3.222   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0     -10.744   5.191   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0     -11.696   2.261   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0     -12.172   0.797   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0       5.586  -4.973   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0       6.616  -6.118   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0       7.862  -7.023   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0       7.386  -8.487   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       5.846  -8.487   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       5.370  -7.023   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0       3.906  -6.547   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0       2.761  -7.577   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0       3.081  -9.084   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0       1.297  -7.102   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       0.152  -8.132   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      -1.313  -7.656   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      -1.633  -6.150   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      -0.488  -5.119   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0       0.976  -5.595   0.000  0.00  0.00           C+0
HETATM  100  O   UNK     0       4.941  -9.733   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0       8.291  -9.733   0.000  0.00  0.00           C+0
HETATM  102  O   UNK     0       7.665 -11.140   0.000  0.00  0.00           O+0
HETATM  103  C   UNK     0       7.647  -4.973   0.000  0.00  0.00           C+0
HETATM  104  O   UNK     0       9.153  -5.293   0.000  0.00  0.00           O+0
HETATM  105  C   UNK     0      10.183  -4.149   0.000  0.00  0.00           C+0
HETATM  106  O   UNK     0       9.707  -2.684   0.000  0.00  0.00           O+0
HETATM  107  C   UNK     0      11.690  -4.469   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      12.720  -3.325   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      14.227  -3.645   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      15.257  -2.500   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      16.763  -2.821   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      17.239  -4.285   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      16.209  -5.430   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0      14.702  -5.109   0.000  0.00  0.00           C+0
HETATM  115  O   UNK     0      18.746  -4.605   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   85                                                  
CONECT    3    2    4   60                                                  
CONECT    4    3    5   31                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   23                                                            
CONECT   30   22                                                            
CONECT   31    4   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34   59                                                  
CONECT   34   33   35   44                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   32                                                       
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   35   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   34   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   58                                                  
CONECT   47   46   48   57                                                  
CONECT   48   47   49   56                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49   45                                                       
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   48                                                            
CONECT   57   47                                                            
CONECT   58   46                                                            
CONECT   59   33                                                            
CONECT   60    3   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   70                                                  
CONECT   64   63   65   69                                                  
CONECT   65   64   66   68                                                  
CONECT   66   65   61   67                                                  
CONECT   67   66                                                            
CONECT   68   65                                                            
CONECT   69   64                                                            
CONECT   70   63   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77   81                                                  
CONECT   77   76   78                                                       
CONECT   78   77   79   83                                                  
CONECT   79   78   80   82                                                  
CONECT   80   79   81                                                       
CONECT   81   80   76                                                       
CONECT   82   79                                                            
CONECT   83   78   84                                                       
CONECT   84   83                                                            
CONECT   85    2   86                                                       
CONECT   86   85   87   90  103                                             
CONECT   87   86   88                                                       
CONECT   88   87   89  101                                                  
CONECT   89   88   90  100                                                  
CONECT   90   89   86   91                                                  
CONECT   91   90   92                                                       
CONECT   92   91   93   94                                                  
CONECT   93   92                                                            
CONECT   94   92   95   99                                                  
CONECT   95   94   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96   98                                                       
CONECT   98   97   99                                                       
CONECT   99   98   94                                                       
CONECT  100   89                                                            
CONECT  101   88  102                                                       
CONECT  102  101                                                            
CONECT  103   86  104                                                       
CONECT  104  103  105                                                       
CONECT  105  104  106  107                                                  
CONECT  106  105                                                            
CONECT  107  105  108                                                       
CONECT  108  107  109                                                       
CONECT  109  108  110  114                                                  
CONECT  110  109  111                                                       
CONECT  111  110  112                                                       
CONECT  112  111  113  115                                                  
CONECT  113  112  114                                                       
CONECT  114  113  109                                                       
CONECT  115  112                                                            
MASTER        0    0    0    0    0    0    0    0  115    0  248    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₅H₉₀O₄₀

Average Mass

1631.5050 Da

Monoisotopic Mass

1630.50084 Da

IUPAC Name

(2S,3S,4R,5R)-2-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4R,5R,6R)-5-(acetyloxy)-4-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-5-{[(2E)-3-(4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)-2-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@@H](O[C@]4(COC(=O)\C=C\C5=CC=C(O)C=C5)O[C@H](CO)[C@@H](O)[C@@H]4OC(=O)C4=CC=CC=C4)O[C@H](CO)[C@@H](OC(=O)\C=C\C4=CC=C(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C=C4)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](OC(C)=O)[C@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=C1

InChI Identifier

InChI=1S/C75H90O40/c1-33-52(86)56(90)59(93)70(102-33)104-41-20-12-37(13-21-41)16-25-51(85)109-64-46(29-78)106-74(115-75(32-101-50(84)23-15-36-10-18-40(81)19-11-36)68(55(89)44(27-76)114-75)113-69(97)39-8-6-5-7-9-39)67(112-72-61(95)58(92)54(88)48(108-72)31-100-49(83)24-17-38-14-22-42(82)43(26-38)98-4)66(64)111-73-62(96)65(63(103-35(3)80)45(28-77)105-73)110-71-60(94)57(91)53(87)47(107-71)30-99-34(2)79/h5-26,33,44-48,52-68,70-74,76-78,81-82,86-96H,27-32H2,1-4H3/b23-15+,24-17+,25-16+/t33-,44+,45+,46+,47+,48+,52-,53+,54+,55+,56+,57-,58-,59+,60+,61+,62+,63+,64+,65+,66-,67+,68-,70-,71-,72-,73-,74+,75-/m0/s1

InChI Key

UAUFKXIOYWZMLH-LLRHLXTGSA-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
Polygala japonica	Plant	KNApSAcK

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
Hexacarboxylic acid or derivatives
Phenolic glycoside
Coumaric acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
C-glycosyl compound
Methoxyphenol
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Styrene
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Ketal
Alkyl aryl ether
Fatty acid ester
Oxane
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Ether
Carbonyl group
Organic oxide
Alcohol
Hydrocarbon derivative
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	1.43	ALOGPS
logP	0.35	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	9.27	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	34	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	592.24 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	375.85 m³·mol⁻¹	ChemAxon
Polarizability	158.49 Å³	ChemAxon
Number of Rings	10	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

C00034162

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

101869221

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Polygalajaponicose I (NP0073679)

MOL for NP0073679 ((-)-Polygalajaponicose I)

3D MOL for NP0073679 ((-)-Polygalajaponicose I)

3D SDF for NP0073679 ((-)-Polygalajaponicose I)

3D-SDF for NP0073679 ((-)-Polygalajaponicose I)

PDB for NP0073679 ((-)-Polygalajaponicose I)

3D PDB for NP0073679 ((-)-Polygalajaponicose I)

SMILES for NP0073679 ((-)-Polygalajaponicose I)

INCHI for NP0073679 ((-)-Polygalajaponicose I)

Structure for NP0073679 ((-)-Polygalajaponicose I)

3D Structure for NP0073679 ((-)-Polygalajaponicose I)