NP-MRD: Showing NP-Card for isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside (NP0031417)

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Record Information

Version

1.0

Created at

2021-06-19 22:30:09 UTC

Updated at

2021-06-29 23:59:58 UTC

NP-MRD ID

NP0031417

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside

Provided By

JEOL Database JEOL Logo

Description

isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside is found in Cucumis sativus. It was first documented in 2001 (Abou-Zaid,M. M., et al.).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306202100303D          

110116  0  0  0  0            999 V2000
    3.8049    3.3256   -2.9764 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331    2.6284   -3.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    1.2755   -4.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695    0.7363   -3.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568   -0.6146   -4.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9900   -1.3062   -3.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916   -2.5841   -3.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2713   -3.1719   -4.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7772   -4.4198   -4.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613   -2.5002   -5.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601   -1.2205   -5.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    2.9428   -4.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    4.2226   -4.1071 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2178    4.4044   -4.8629 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.9222    3.3935   -5.1756 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.3726    1.0516   -5.3008 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3810    0.7516    4.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643    0.8516    5.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    0.3352    5.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066    0.3559    6.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.2383    7.2475 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3576    0.6656    8.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    1.4705    9.3269 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0132    0.8236   10.1294 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3944   -0.4764   10.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504    1.5604   10.1319 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3066    2.3675   11.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238    2.1923    9.2455 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7847    2.2123    9.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810    1.4217    7.9348 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5983    2.1456    7.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486   -0.2904    3.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.3889    2.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -0.3344    1.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805   -0.4334    0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648   -0.7415    0.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586   -0.1464   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3838   -0.2208   -1.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145   -0.5686   -1.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7811    5.8892   -5.1938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3963    7.1152   -4.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4267    6.8333   -4.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056    0.7508   -4.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    1.2994   -2.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723   -0.8607   -2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0525   -3.1164   -2.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5405   -4.7029   -5.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3918   -2.9472   -6.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238   -0.7033   -6.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    5.0106   -4.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.2309   -3.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7528    1.4226   11.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172    0.7101    9.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -0.9863    9.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998    0.5700   10.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781    1.8063   11.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847    3.2439    9.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5885    2.5938   10.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387    0.4426    8.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3901    2.2896    7.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -0.6997    3.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128   -0.8788    1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874   -0.5680    2.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9947   -0.7423   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4358   -3.4790   -7.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503   -3.8160   -5.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3227    0.8390   -6.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

110116  0  0  0  0  0  0  0  0999 V2000
    3.8049    3.3256   -2.9764 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331    2.6284   -3.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    1.2755   -4.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695    0.7363   -3.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568   -0.6146   -4.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4916   -2.5841   -3.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2713   -3.1719   -4.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7772   -4.4198   -4.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613   -2.5002   -5.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601   -1.2205   -5.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202100303D          

110116  0  0  0  0            999 V2000
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    1.5943   -0.9863    9.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998    0.5700   10.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781    1.8063   11.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847    3.2439    9.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5885    2.5938   10.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387    0.4426    8.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3901    2.2896    7.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -0.6997    3.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128   -0.8788    1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9947   -0.7423   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1715   -1.7150   -5.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358   -3.4790   -7.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503   -3.8160   -5.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  2  0  0  0  0
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  7  8  2  0  0  0  0
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  5  6  2  0  0  0  0
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  5  4  1  0  0  0  0
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  3  2  1  0  0  0  0
  2 12  1  0  0  0  0
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 24 25  1  0  0  0  0
  2  1  2  0  0  0  0
 34 35  1  0  0  0  0
 32 31  1  0  0  0  0
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  9 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031417

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]3([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[C@@]3([H])C3=C(O[H])C([H])=C4OC(=C([H])C(=O)C4=C3O[H])C3=C([H])C([H])=C(O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])C([H])=C3[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H46O22/c43-13-24-31(50)36(55)40(64-42-38(57)35(54)32(51)26(63-42)15-58-27(48)10-3-16-1-6-18(45)7-2-16)39(61-24)29-21(47)12-23-28(33(29)52)20(46)11-22(60-23)17-4-8-19(9-5-17)59-41-37(56)34(53)30(49)25(14-44)62-41/h1-12,24-26,30-32,34-45,47,49-57H,13-15H2/b10-3+/t24-,25+,26-,30+,31-,32-,34-,35+,36+,37+,38-,39+,40-,41+,42+/m1/s1

> <INCHI_KEY>
QYVCMCHTBHFWCZ-OIHVSQFBSA-N

> <FORMULA>
C42H46O22

> <MOLECULAR_WEIGHT>
902.808

> <EXACT_MASS>
902.248073121

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
90.1270403664794

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
-1.3592101140000015

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.745979289180175

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.138473166327281

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6559951456382347

> <JCHEM_POLAR_SURFACE_AREA>
361.74000000000007

> <JCHEM_REFRACTIVITY>
212.13850000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0       3.805   3.326  -2.976  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.233   2.628  -3.797  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.652   1.276  -4.213  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.769   0.736  -3.703  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.257  -0.615  -4.016  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.990  -1.306  -3.041  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.492  -2.584  -3.300  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.271  -3.172  -4.539  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.777  -4.420  -4.749  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.561  -2.500  -5.527  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.060  -1.220  -5.266  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.096   2.943  -4.466  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.541   4.223  -4.107  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.218   4.404  -4.863  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.667   3.328  -4.487  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.922   3.393  -5.176  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.764   2.319  -4.743  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.373   1.052  -5.301  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.570  -0.069  -4.249  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.770   0.058  -2.963  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.410   0.399  -2.934  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.274   0.674  -4.081  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.317   0.474  -1.744  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.313   0.201  -0.536  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.453   0.288   0.599  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.143   0.019   1.821  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.770   0.125   2.974  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.381   0.752   4.167  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.264   0.852   5.251  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.555   0.335   5.155  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.507   0.356   6.133  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.309   1.238   7.247  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.358   0.666   8.159  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.147   1.470   9.327  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.013   0.824  10.129  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.394  -0.476  10.574  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.450   1.560  10.132  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.307   2.368  11.304  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.524   2.192   9.245  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.785   2.212   9.935  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.681   1.422   7.935  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.598   2.146   7.098  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.949  -0.290   3.971  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.070  -0.389   2.888  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.428  -0.334   1.970  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.281  -0.433   0.777  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.465  -0.742   0.861  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.659  -0.146  -0.523  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.384  -0.221  -1.725  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.715  -0.569  -1.725  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.256  -1.355  -4.816  0.00  0.00           O+0
HETATM   52  C   UNK     0      -3.135  -1.700  -5.898  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.776  -3.124  -6.333  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.431  -3.173  -6.808  0.00  0.00           O+0
HETATM   55  C   UNK     0      -2.976  -0.684  -7.039  0.00  0.00           C+0
HETATM   56  O   UNK     0      -3.873  -0.944  -8.125  0.00  0.00           O+0
HETATM   57  C   UNK     0      -3.264   0.730  -6.515  0.00  0.00           C+0
HETATM   58  O   UNK     0      -3.033   1.673  -7.576  0.00  0.00           O+0
HETATM   59  C   UNK     0      -2.660   4.699  -4.827  0.00  0.00           C+0
HETATM   60  O   UNK     0      -3.905   4.815  -5.532  0.00  0.00           O+0
HETATM   61  C   UNK     0      -1.781   5.889  -5.194  0.00  0.00           C+0
HETATM   62  O   UNK     0      -2.396   7.115  -4.768  0.00  0.00           O+0
HETATM   63  C   UNK     0      -0.407   5.767  -4.535  0.00  0.00           C+0
HETATM   64  O   UNK     0       0.427   6.833  -4.991  0.00  0.00           O+0
HETATM   65  H   UNK     0       3.006   0.751  -4.905  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.365   1.299  -2.985  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.172  -0.861  -2.066  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.053  -3.116  -2.537  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.540  -4.703  -5.648  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.392  -2.947  -6.501  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.524  -0.703  -6.057  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.254   5.011  -4.373  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.356   4.231  -3.026  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.425   4.316  -5.938  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.761   3.331  -6.258  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.341   1.088  -5.664  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.636  -0.063  -3.987  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.272   1.654  -4.154  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.372   0.734  -1.762  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.614   1.179   4.269  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.907   1.328   6.157  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.956   2.215   6.888  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.808   2.470   9.022  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.753   1.423  11.007  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.117   0.710   9.510  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.594  -0.986   9.764  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.800   0.570  10.450  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.878   1.806  11.979  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.285   3.244   9.042  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.588   2.594  10.815  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.139   0.443   8.124  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.390   2.290   7.654  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.953  -0.700   3.887  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.413  -0.879   1.978  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.887  -0.568   2.921  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.995  -0.742  -0.798  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.172  -1.715  -5.536  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.436  -3.479  -7.130  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.850  -3.816  -5.487  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.884  -2.845  -6.066  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.957  -0.697  -7.445  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.494  -1.692  -8.626  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.323   0.839  -6.250  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.520   1.309  -8.344  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.906   4.728  -3.758  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.333   3.939  -5.451  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.677   5.974  -6.283  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.326   7.049  -5.068  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.517   5.884  -3.449  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.116   7.644  -4.897  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3   12    1                                                  
CONECT    3    4    2   65                                                  
CONECT    4    5    3   66                                                  
CONECT    5   11    6    4                                                  
CONECT    6    5    7   67                                                  
CONECT    7    8    6   68                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8   69                                                       
CONECT   10    8   11   70                                                  
CONECT   11   10    5   71                                                  
CONECT   12   13    2                                                       
CONECT   13   12   14   72   73                                             
CONECT   14   63   15   13   74                                             
CONECT   15   14   16                                                       
CONECT   16   59   15   17   75                                             
CONECT   17   18   16                                                       
CONECT   18   19   57   17   76                                             
CONECT   19   18   51   20   77                                             
CONECT   20   49   21   19                                                  
CONECT   21   22   20   23                                                  
CONECT   22   21   78                                                       
CONECT   23   21   24   79                                                  
CONECT   24   23   48   25                                                  
CONECT   25   26   24                                                       
CONECT   26   45   25   27                                                  
CONECT   27   26   28   44                                                  
CONECT   28   27   29   80                                                  
CONECT   29   28   30   81                                                  
CONECT   30   29   43   31                                                  
CONECT   31   30   32                                                       
CONECT   32   41   33   31   82                                             
CONECT   33   34   32                                                       
CONECT   34   37   33   35   83                                             
CONECT   35   36   34   84   85                                             
CONECT   36   35   86                                                       
CONECT   37   39   34   38   87                                             
CONECT   38   37   88                                                       
CONECT   39   41   37   40   89                                             
CONECT   40   39   90                                                       
CONECT   41   32   39   42   91                                             
CONECT   42   41   92                                                       
CONECT   43   30   44   93                                                  
CONECT   44   43   27   94                                                  
CONECT   45   46   26   95                                                  
CONECT   46   48   45   47                                                  
CONECT   47   46                                                            
CONECT   48   46   49   24                                                  
CONECT   49   50   48   20                                                  
CONECT   50   49   96                                                       
CONECT   51   52   19                                                       
CONECT   52   55   51   53   97                                             
CONECT   53   54   52   98   99                                             
CONECT   54   53  100                                                       
CONECT   55   57   52   56  101                                             
CONECT   56   55  102                                                       
CONECT   57   18   55   58  103                                             
CONECT   58   57  104                                                       
CONECT   59   16   61   60  105                                             
CONECT   60   59  106                                                       
CONECT   61   59   63   62  107                                             
CONECT   62   61  108                                                       
CONECT   63   61   14   64  109                                             
CONECT   64   63  110                                                       
CONECT   65    3                                                            
CONECT   66    4                                                            
CONECT   67    6                                                            
CONECT   68    7                                                            
CONECT   69    9                                                            
CONECT   70   10                                                            
CONECT   71   11                                                            
CONECT   72   13                                                            
CONECT   73   13                                                            
CONECT   74   14                                                            
CONECT   75   16                                                            
CONECT   76   18                                                            
CONECT   77   19                                                            
CONECT   78   22                                                            
CONECT   79   23                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   32                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
CONECT   90   40                                                            
CONECT   91   41                                                            
CONECT   92   42                                                            
CONECT   93   43                                                            
CONECT   94   44                                                            
CONECT   95   45                                                            
CONECT   96   50                                                            
CONECT   97   52                                                            
CONECT   98   53                                                            
CONECT   99   53                                                            
CONECT  100   54                                                            
CONECT  101   55                                                            
CONECT  102   56                                                            
CONECT  103   57                                                            
CONECT  104   58                                                            
CONECT  105   59                                                            
CONECT  106   60                                                            
CONECT  107   61                                                            
CONECT  108   62                                                            
CONECT  109   63                                                            
CONECT  110   64                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  232    0
END

Mrv1652306202100303D

110116  0  0  0  0            999 V2000
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    3.2331    2.6284   -3.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    1.2755   -4.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695    0.7363   -3.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568   -0.6146   -4.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9900   -1.3062   -3.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916   -2.5841   -3.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2713   -3.1719   -4.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7772   -4.4198   -4.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613   -2.5002   -5.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601   -1.2205   -5.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5409    4.2226   -4.1071 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0132    0.8236   10.1294 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3944   -0.4764   10.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9486   -0.2904    3.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 86  1  0  0  0  0
 42 92  1  0  0  0  0
 19 77  1  1  0  0  0
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 56102  1  0  0  0  0
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 58104  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0031417

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]3([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[C@@]3([H])C3=C(O[H])C([H])=C4OC(=C([H])C(=O)C4=C3O[H])C3=C([H])C([H])=C(O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])C([H])=C3[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H46O22/c43-13-24-31(50)36(55)40(64-42-38(57)35(54)32(51)26(63-42)15-58-27(48)10-3-16-1-6-18(45)7-2-16)39(61-24)29-21(47)12-23-28(33(29)52)20(46)11-22(60-23)17-4-8-19(9-5-17)59-41-37(56)34(53)30(49)25(14-44)62-41/h1-12,24-26,30-32,34-45,47,49-57H,13-15H2/b10-3+/t24-,25+,26-,30+,31-,32-,34-,35+,36+,37+,38-,39+,40-,41+,42+/m1/s1

> <INCHI_KEY>
QYVCMCHTBHFWCZ-OIHVSQFBSA-N

> <FORMULA>
C42H46O22

> <MOLECULAR_WEIGHT>
902.808

> <EXACT_MASS>
902.248073121

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
90.1270403664794

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
-1.3592101140000015

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.745979289180175

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.138473166327281

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6559951456382347

> <JCHEM_POLAR_SURFACE_AREA>
361.74000000000007

> <JCHEM_REFRACTIVITY>
212.13850000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₆O₂₂

Average Mass

902.8080 Da

Monoisotopic Mass

902.24807 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-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)OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]3([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[C@@]3([H])C3=C(O[H])C([H])=C4OC(=C([H])C(=O)C4=C3O[H])C3=C([H])C([H])=C(O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])C([H])=C3[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C42H46O22/c43-13-24-31(50)36(55)40(64-42-38(57)35(54)32(51)26(63-42)15-58-27(48)10-3-16-1-6-18(45)7-2-16)39(61-24)29-21(47)12-23-28(33(29)52)20(46)11-22(60-23)17-4-8-19(9-5-17)59-41-37(56)34(53)30(49)25(14-44)62-41/h1-12,24-26,30-32,34-45,47,49-57H,13-15H2/b10-3+/t24-,25+,26-,30+,31-,32-,34-,35+,36+,37+,38-,39+,40-,41+,42+/m1/s1

InChI Key

QYVCMCHTBHFWCZ-OIHVSQFBSA-N

Spectra

Spectrum Type	Description	Depositor ID	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6 at 60C, simulated)	Wishart Lab	2021-06-20	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Cucumis sativus L.		Abou-Zaid,M. M., et al, Phytochemistry 58, 167 (2001)

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	0.59	ALOGPS
logP	-1.4	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.14	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	361.74 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	212.14 m³·mol⁻¹	ChemAxon
Polarizability	90.13 Å³	ChemAxon
Number of Rings	7	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

Not Available

References

General References

Abou-Zaid,M. M., et al. (2001). Abou-Zaid,M. M., et al, Phytochemistry 58, 167 (2001) . Phytochem..

Showing NP-Card for isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside (NP0031417)

MOL for NP0031417 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside)

3D MOL for NP0031417 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside)

3D SDF for NP0031417 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside)

3D-SDF for NP0031417 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside)

PDB for NP0031417 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside)

3D PDB for NP0031417 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside)

SMILES for NP0031417 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside)

INCHI for NP0031417 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside)

Structure for NP0031417 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside)

3D Structure for NP0031417 (isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside-4'-O-glucoside)