NP-MRD: Showing NP-Card for (5-{[6-({6-[cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate (NP0167281)

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Record Information

Version

2.0

Created at

2022-09-03 02:50:21 UTC

Updated at

2022-09-03 02:50:21 UTC

NP-MRD ID

NP0167281

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5-{[6-({6-[cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate

Description

(5-{[6-({6-[Cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate 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. (5-{[6-({6-[cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate is found in Xeranthemum cylindraceum. Based on a literature review very few articles have been published on (5-{[6-({6-[cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032204502D          

 63 68  0  0  0  0            999 V2000
   -0.7889   -9.6778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534  -10.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178  -11.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028  -11.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232  -11.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7588  -11.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793  -10.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148  -10.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7353  -10.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709   -9.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859   -8.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -7.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7420   -7.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0775   -7.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926   -6.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676   -6.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127   -5.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -5.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7322   -4.5217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6281   -4.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8830   -3.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -3.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240   -3.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859   -2.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339   -1.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0958   -0.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507    0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7987    0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537    1.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5016    2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947    1.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426    2.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356    2.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2045    3.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4595    4.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9917    0.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397    1.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368   -0.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8476   -5.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6322   -5.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2269   -8.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474   -8.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3763   -9.9140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7026  -11.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3436  -11.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1942  -12.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382  -12.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  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  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 22  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
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 15 45  1  0  0  0  0
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 13 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 10 49  1  0  0  0  0
 49 50  1  0  0  0  0
  7 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
  5 55  1  0  0  0  0
 55 56  1  0  0  0  0
  3 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
 57 63  1  0  0  0  0
M  END

     RDKit          3D

112117  0  0  0  0  0  0  0  0999 V2000
   -8.7598    1.7660   -3.1934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4205    1.1702   -2.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2800    0.4032   -1.5524 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.1562   -0.0454    2.2235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7287    0.2257    2.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9078   -0.0860    1.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658    0.0687    1.8177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9863    1.0489    1.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6571    1.2851    1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309032204502D          

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M  END
> <DATABASE_ID>
NP0167281

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=CC=C(C=CC(=O)OCC3(O)COC(OC4COC(OCC5OC(OC(C#N)C6=CC=CC(O)=C6)C(O)C(O)C5O)C(O)C4O)C3O)C=C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H49NO23/c40-10-21(17-2-1-3-18(42)9-17)60-37-33(52)30(49)27(46)23(62-37)12-55-35-31(50)28(47)24(13-56-35)63-38-34(53)39(54,15-58-38)14-57-25(44)7-5-16-4-6-20(19(43)8-16)59-36-32(51)29(48)26(45)22(11-41)61-36/h1-9,21-24,26-38,41-43,45-54H,11-15H2

> <INCHI_KEY>
TZFKCHSUEPOYIV-UHFFFAOYSA-N

> <FORMULA>
C39H49NO23

> <MOLECULAR_WEIGHT>
899.805

> <EXACT_MASS>
899.269536842

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
87.44520948446123

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5-{[6-({6-[cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-3.3789242383333336

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.822087023180421

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.154710304373964

> <JCHEM_PKA_STRONGEST_BASIC>
-3.679539862329647

> <JCHEM_POLAR_SURFACE_AREA>
386.9200000000001

> <JCHEM_REFRACTIVITY>
200.87220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-{[6-({6-[cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate

> <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  N   UNK     0      -1.473 -18.065   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -0.846 -19.472   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.220 -20.879   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.125 -22.125   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.657 -21.964   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.283 -20.557   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.815 -20.396   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.441 -18.989   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.973 -18.828   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -7.599 -17.421   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.694 -16.175   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -7.320 -14.769   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.852 -14.608   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -9.478 -13.201   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -8.573 -11.955   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.033 -11.955   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.557 -10.490   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.803  -9.585   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.833  -8.441   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.772  -8.441   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.248  -6.976   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.218  -5.831   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.712  -6.152   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.694  -4.367   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.663  -3.222   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.139  -1.758   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.646  -1.438   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.121   0.027   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.091   1.171   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.567   2.636   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.536   3.781   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.030   3.460   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.000   4.605   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.493   4.285   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.463   5.429   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.475   6.069   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.445   7.214   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.982   6.390   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.458   7.854   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -7.012   5.245   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.519   5.565   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.585   0.851   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.554   1.996   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -5.109  -0.613   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.049 -10.490   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -10.513 -10.014   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.757 -15.853   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -11.288 -15.692   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -9.131 -17.260   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -10.036 -18.506   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -5.720 -21.642   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -7.251 -21.481   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -5.093 -23.049   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -5.999 -24.295   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -3.562 -23.210   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -2.936 -24.617   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       1.312 -21.040   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.217 -19.794   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.748 -19.955   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.375 -21.362   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       3.470 -22.608   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       4.096 -24.015   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       1.938 -22.447   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   57                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   55                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   51                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   49                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   47                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   45                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   45                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   44                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   42                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   31   41                                                  
CONECT   41   40                                                            
CONECT   42   29   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   26                                                       
CONECT   45   18   15   46                                                  
CONECT   46   45                                                            
CONECT   47   13   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   10   50                                                  
CONECT   50   49                                                            
CONECT   51    7   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    5   56                                                  
CONECT   56   55                                                            
CONECT   57    3   58   63                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   57                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  136    0
END

View in JSmol

Synonyms

Value	Source
(5-{[6-({6-[cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₉H₄₉NO₂₃

Average Mass

899.8050 Da

Monoisotopic Mass

899.26954 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC=C(C=CC(=O)OCC3(O)COC(OC4COC(OCC5OC(OC(C#N)C6=CC=CC(O)=C6)C(O)C(O)C5O)C(O)C4O)C3O)C=C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C39H49NO23/c40-10-21(17-2-1-3-18(42)9-17)60-37-33(52)30(49)27(46)23(62-37)12-55-35-31(50)28(47)24(13-56-35)63-38-34(53)39(54,15-58-38)14-57-25(44)7-5-16-4-6-20(19(43)8-16)59-36-32(51)29(48)26(45)22(11-41)61-36/h1-9,21-24,26-38,41-43,45-54H,11-15H2

InChI Key

TZFKCHSUEPOYIV-UHFFFAOYSA-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
Xeranthemum cylindraceum	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
Cyanogenic glycoside
Phenolic glycoside
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Phenoxy compound
Phenol ether
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Benzenoid
Monocyclic benzene moiety
Fatty acyl
Oxane
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Oxacycle
Nitrile
Carbonitrile
Monocarboxylic acid or derivatives
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Organonitrogen compound
Alcohol
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxide
Primary alcohol
Hydrocarbon derivative
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	-0.43	ALOGPS
logS	-2.3	ALOGPS

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

182958

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5-{[6-({6-[cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate (NP0167281)

MOL for NP0167281 ((5-{[6-({6-[cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate)

3D MOL for NP0167281 ((5-{[6-({6-[cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate)

3D SDF for NP0167281 ((5-{[6-({6-[cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate)

3D-SDF for NP0167281 ((5-{[6-({6-[cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate)

PDB for NP0167281 ((5-{[6-({6-[cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate)

3D PDB for NP0167281 ((5-{[6-({6-[cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate)

SMILES for NP0167281 ((5-{[6-({6-[cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate)

INCHI for NP0167281 ((5-{[6-({6-[cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate)

Structure for NP0167281 ((5-{[6-({6-[cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate)

3D Structure for NP0167281 ((5-{[6-({6-[cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate)