NP-MRD: Showing NP-Card for 2alpha,3beta-dihydroxycyclohex-4-en-1beta-yl 2-O-[(Z)-coumaroyl]-beta-glu+ (NP0039860)

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Record Information

Version

2.0

Created at

2021-06-20 22:10:35 UTC

Updated at

2021-06-30 00:13:25 UTC

NP-MRD ID

NP0039860

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2alpha,3beta-dihydroxycyclohex-4-en-1beta-yl 2-O-[(Z)-coumaroyl]-beta-glu+

Provided By

JEOL Database JEOL Logo

Description

2alpha,3beta-dihydroxycyclohex-4-en-1beta-yl 2-O-[(Z)-coumaroyl]-beta-glu+ is found in Hasseltia floribunda. 2alpha,3beta-dihydroxycyclohex-4-en-1beta-yl 2-O-[(Z)-coumaroyl]-beta-glu+ was first documented in 2010 (Dagvadorj, E., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100103D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212100103D          

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   -3.6297    1.4655    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431   -0.5355    3.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    0.8926    3.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329    3.0672    2.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872    2.2501   -2.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7758    2.0544   -2.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    3.8676   -3.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418    0.9388   -4.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676    1.7045   -5.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -0.6673   -2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -2.6192   -3.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -1.7709   -4.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111   -1.4481   -4.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3842    0.4428   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649   -0.3607    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889   -1.8075   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -2.1973   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874   -3.8825    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031   -3.2537    2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -0.8728    3.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800    0.0696    3.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   -0.0287    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    1.8058    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
 30 28  1  0  0  0  0
 22 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 18  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  0  0  0  0
 13 12  1  0  0  0  0
  2 12  1  0  0  0  0
 28 29  1  0  0  0  0
 28 27  1  0  0  0  0
 30 31  1  0  0  0  0
  2  1  2  0  0  0  0
 19 20  1  0  0  0  0
 27 26  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
 24 23  1  0  0  0  0
  6  7  1  0  0  0  0
 25 24  1  0  0  0  0
  7  8  2  0  0  0  0
 25 26  1  0  0  0  0
  8 10  1  0  0  0  0
  4  3  2  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
 24 30  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
 22 23  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 24 49  1  1  0  0  0
 30 56  1  6  0  0  0
 28 54  1  1  0  0  0
 27 53  1  0  0  0  0
 26 52  1  0  0  0  0
  4 33  1  0  0  0  0
  3 32  1  0  0  0  0
 22 48  1  1  0  0  0
 16 42  1  6  0  0  0
 17 43  1  0  0  0  0
 14 40  1  1  0  0  0
 15 41  1  0  0  0  0
 13 39  1  6  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 18 44  1  1  0  0  0
 29 55  1  0  0  0  0
 31 57  1  0  0  0  0
 20 47  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
  9 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039860

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(\[H])C(=O)O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])=C([H])[C@@]([H])(O[H])[C@]3([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O10/c22-10-15-18(27)19(28)20(21(30-15)29-14-3-1-2-13(24)17(14)26)31-16(25)9-6-11-4-7-12(23)8-5-11/h1-2,4-9,13-15,17-24,26-28H,3,10H2/b9-6-/t13-,14+,15-,17+,18-,19+,20-,21-/m1/s1

> <INCHI_KEY>
KSBNYXVAWDQJJO-MLWMHDSGSA-N

> <FORMULA>
C21H26O10

> <MOLECULAR_WEIGHT>
438.429

> <EXACT_MASS>
438.152597037

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.25705493243997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,5R,6S)-5,6-dihydroxycyclohex-3-en-1-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
-0.11563819700000064

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.538405567828352

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.398253001149271

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084201788949

> <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001

> <JCHEM_REFRACTIVITY>
106.92299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,5R,6S)-5,6-dihydroxycyclohex-3-en-1-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
    0.7042    4.7080   -2.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    4.2499   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589    5.1047   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013    4.8033    1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735    3.5178    1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802    3.0636    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965    1.8222    1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152    1.0462    2.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8261    1.4914    2.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3055    2.7304    2.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1546    2.9466   -1.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    2.0020   -2.1683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8421    2.0263   -3.1320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8867    3.1933   -3.9753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430    0.8161   -4.0751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0847    0.8037   -4.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596   -0.4862   -3.2925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5076   -1.6956   -4.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238   -1.6210   -4.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -0.4197   -2.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704    0.6091   -1.5133 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6791    0.5933   -0.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7015   -0.4195    0.2806 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8964   -1.8357   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024   -2.8337    0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -2.4872    1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522   -1.0665    2.3851 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1932   -0.8936    3.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.0651    1.2217 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6792    1.2598    1.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152    6.1199   -0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547    5.5756    1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208    3.6669    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6297    1.4655    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431   -0.5355    3.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    0.8926    3.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329    3.0672    2.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872    2.2501   -2.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7758    2.0544   -2.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    3.8676   -3.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418    0.9388   -4.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676    1.7045   -5.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -0.6673   -2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -2.6192   -3.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -1.7709   -4.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111   -1.4481   -4.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3842    0.4428   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649   -0.3607    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889   -1.8075   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -2.1973   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874   -3.8825    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031   -3.2537    2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -0.8728    3.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800    0.0696    3.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   -0.0287    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    1.8058    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
 30 28  1  0
 22 13  1  0
 13 14  1  0
 14 16  1  0
 16 18  1  0
 18 21  1  0
 21 22  1  0
 16 17  1  0
 14 15  1  0
 13 12  1  0
  2 12  1  0
 28 29  1  0
 28 27  1  0
 30 31  1  0
  2  1  2  0
 19 20  1  0
 27 26  2  0
  4  5  1  0
  5  6  2  0
 24 23  1  0
  6  7  1  0
 25 24  1  0
  7  8  2  0
 25 26  1  0
  8 10  1  0
  4  3  2  0
 10 11  2  0
 11  5  1  0
 24 30  1  0
  8  9  1  0
 18 19  1  0
 22 23  1  0
 25 50  1  0
 25 51  1  0
 24 49  1  1
 30 56  1  6
 28 54  1  1
 27 53  1  0
 26 52  1  0
  4 33  1  0
  3 32  1  0
 22 48  1  1
 16 42  1  6
 17 43  1  0
 14 40  1  1
 15 41  1  0
 13 39  1  6
 19 45  1  0
 19 46  1  0
 18 44  1  1
 29 55  1  0
 31 57  1  0
 20 47  1  0
  6 34  1  0
  7 35  1  0
 10 37  1  0
 11 38  1  0
  9 36  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  O   UNK     0       0.704   4.708  -2.417  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.371   4.250  -1.333  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.159   5.105  -0.147  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.401   4.803   1.037  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.974   3.518   1.441  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.180   3.064   0.894  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.696   1.822   1.270  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.015   1.046   2.200  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.550  -0.163   2.531  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.826   1.491   2.767  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.306   2.730   2.385  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.155   2.947  -1.084  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.355   2.002  -2.168  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.842   2.026  -3.132  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.887   3.193  -3.975  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.843   0.816  -4.075  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.085   0.804  -4.788  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.660  -0.486  -3.293  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.508  -1.696  -4.224  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.724  -1.621  -4.945  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.532  -0.420  -2.494  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.470   0.609  -1.513  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.679   0.593  -0.742  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.702  -0.420   0.281  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.896  -1.836  -0.291  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.402  -2.834   0.713  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.863  -2.487   1.925  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.952  -1.067   2.385  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.193  -0.894   3.066  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.864  -0.065   1.222  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.679   1.260   1.757  0.00  0.00           O+0
HETATM   32  H   UNK     0       0.515   6.120  -0.304  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.455   5.576   1.802  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.721   3.667   0.168  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.630   1.466   0.843  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.043  -0.536   3.272  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.285   0.893   3.494  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.633   3.067   2.822  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.287   2.250  -2.692  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.776   2.054  -2.556  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.263   3.868  -3.631  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.042   0.939  -4.815  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.168   1.704  -5.164  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.528  -0.667  -2.645  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.475  -2.619  -3.636  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.332  -1.771  -4.939  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.411  -1.448  -4.273  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.384   0.443  -0.844  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.765  -0.361   0.850  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.589  -1.808  -1.141  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.939  -2.197  -0.684  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.387  -3.882   0.425  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.203  -3.254   2.617  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.162  -0.873   3.119  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.280   0.070   3.197  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.811  -0.029   0.667  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.445   1.806   0.979  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3   12    1                                                  
CONECT    3    2    4   32                                                  
CONECT    4    5    3   33                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7   34                                                  
CONECT    7    6    8   35                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8   36                                                       
CONECT   10    8   11   37                                                  
CONECT   11   10    5   38                                                  
CONECT   12   13    2                                                       
CONECT   13   22   14   12   39                                             
CONECT   14   13   16   15   40                                             
CONECT   15   14   41                                                       
CONECT   16   14   18   17   42                                             
CONECT   17   16   43                                                       
CONECT   18   16   21   19   44                                             
CONECT   19   20   18   45   46                                             
CONECT   20   19   47                                                       
CONECT   21   18   22                                                       
CONECT   22   13   21   23   48                                             
CONECT   23   24   22                                                       
CONECT   24   23   25   30   49                                             
CONECT   25   24   26   50   51                                             
CONECT   26   27   25   52                                                  
CONECT   27   28   26   53                                                  
CONECT   28   30   29   27   54                                             
CONECT   29   28   55                                                       
CONECT   30   28   31   24   56                                             
CONECT   31   30   57                                                       
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   22                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   25                                                            
CONECT   52   26                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
CONECT   56   30                                                            
CONECT   57   31                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

RDKit          3D

57 59  0  0  0  0  0  0  0  0999 V2000
    0.7042    4.7080   -2.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    4.2499   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589    5.1047   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013    4.8033    1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735    3.5178    1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802    3.0636    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965    1.8222    1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152    1.0462    2.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495   -0.1629    2.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261    1.4914    2.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3055    2.7304    2.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1546    2.9466   -1.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    2.0020   -2.1683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8421    2.0263   -3.1320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8867    3.1933   -3.9753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430    0.8161   -4.0751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0847    0.8037   -4.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596   -0.4862   -3.2925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5076   -1.6956   -4.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238   -1.6210   -4.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -0.4197   -2.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704    0.6091   -1.5133 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6791    0.5933   -0.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7015   -0.4195    0.2806 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8964   -1.8357   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024   -2.8337    0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -2.4872    1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522   -1.0665    2.3851 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1932   -0.8936    3.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.0651    1.2217 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6792    1.2598    1.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152    6.1199   -0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547    5.5756    1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208    3.6669    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6297    1.4655    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431   -0.5355    3.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    0.8926    3.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329    3.0672    2.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872    2.2501   -2.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7758    2.0544   -2.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    3.8676   -3.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418    0.9388   -4.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676    1.7045   -5.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -0.6673   -2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -2.6192   -3.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -1.7709   -4.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111   -1.4481   -4.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3842    0.4428   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649   -0.3607    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889   -1.8075   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -2.1973   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874   -3.8825    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031   -3.2537    2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -0.8728    3.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800    0.0696    3.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   -0.0287    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    1.8058    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
 30 28  1  0
 22 13  1  0
 13 14  1  0
 14 16  1  0
 16 18  1  0
 18 21  1  0
 21 22  1  0
 16 17  1  0
 14 15  1  0
 13 12  1  0
  2 12  1  0
 28 29  1  0
 28 27  1  0
 30 31  1  0
  2  1  2  0
 19 20  1  0
 27 26  2  0
  4  5  1  0
  5  6  2  0
 24 23  1  0
  6  7  1  0
 25 24  1  0
  7  8  2  0
 25 26  1  0
  8 10  1  0
  4  3  2  0
 10 11  2  0
 11  5  1  0
 24 30  1  0
  8  9  1  0
 18 19  1  0
 22 23  1  0
 25 50  1  0
 25 51  1  0
 24 49  1  1
 30 56  1  6
 28 54  1  1
 27 53  1  0
 26 52  1  0
  4 33  1  0
  3 32  1  0
 22 48  1  1
 16 42  1  6
 17 43  1  0
 14 40  1  1
 15 41  1  0
 13 39  1  6
 19 45  1  0
 19 46  1  0
 18 44  1  1
 29 55  1  0
 31 57  1  0
 20 47  1  0
  6 34  1  0
  7 35  1  0
 10 37  1  0
 11 38  1  0
  9 36  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆O₁₀

Average Mass

438.4290 Da

Monoisotopic Mass

438.15260 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(1S,5R,6S)-5,6-dihydroxycyclohex-3-en-1-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

(2R,3R,4S,5S,6R)-2-{[(1S,5R,6S)-5,6-dihydroxycyclohex-3-en-1-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(\[H])C(=O)O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])=C([H])[C@@]([H])(O[H])[C@]3([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C21H26O10/c22-10-15-18(27)19(28)20(21(30-15)29-14-3-1-2-13(24)17(14)26)31-16(25)9-6-11-4-7-12(23)8-5-11/h1-2,4-9,13-15,17-24,26-28H,3,10H2/b9-6-/t13-,14+,15-,17+,18-,19+,20-,21-/m1/s1

InChI Key

KSBNYXVAWDQJJO-MLWMHDSGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hasseltia floribunda	JEOL database	Dagvadorj, E., et al, Phytochem. 71, 1900 (2010)

Chemical Taxonomy

Classification

Not classified

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	0.04	ALOGPS
logP	-0.12	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	106.92 m³·mol⁻¹	ChemAxon
Polarizability	42.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Dagvadorj, E., et al. (2010). Dagvadorj, E., et al, Phytochem. 71, 1900 (2010). Phytochem..

Showing NP-Card for 2alpha,3beta-dihydroxycyclohex-4-en-1beta-yl 2-O-[(Z)-coumaroyl]-beta-glu+ (NP0039860)

MOL for NP0039860 (2alpha,3beta-dihydroxycyclohex-4-en-1beta-yl 2-O-[(Z)-coumaroyl]-beta-glu+)

3D MOL for NP0039860 (2alpha,3beta-dihydroxycyclohex-4-en-1beta-yl 2-O-[(Z)-coumaroyl]-beta-glu+)

3D SDF for NP0039860 (2alpha,3beta-dihydroxycyclohex-4-en-1beta-yl 2-O-[(Z)-coumaroyl]-beta-glu+)

3D-SDF for NP0039860 (2alpha,3beta-dihydroxycyclohex-4-en-1beta-yl 2-O-[(Z)-coumaroyl]-beta-glu+)

PDB for NP0039860 (2alpha,3beta-dihydroxycyclohex-4-en-1beta-yl 2-O-[(Z)-coumaroyl]-beta-glu+)

3D PDB for NP0039860 (2alpha,3beta-dihydroxycyclohex-4-en-1beta-yl 2-O-[(Z)-coumaroyl]-beta-glu+)

SMILES for NP0039860 (2alpha,3beta-dihydroxycyclohex-4-en-1beta-yl 2-O-[(Z)-coumaroyl]-beta-glu+)

INCHI for NP0039860 (2alpha,3beta-dihydroxycyclohex-4-en-1beta-yl 2-O-[(Z)-coumaroyl]-beta-glu+)

Structure for NP0039860 (2alpha,3beta-dihydroxycyclohex-4-en-1beta-yl 2-O-[(Z)-coumaroyl]-beta-glu+)

3D Structure for NP0039860 (2alpha,3beta-dihydroxycyclohex-4-en-1beta-yl 2-O-[(Z)-coumaroyl]-beta-glu+)