NP-MRD: Showing NP-Card for isoscutellarein 4'-methyl ether 8-O-beta-D-glucuronide (NP0028694)

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Record Information

Version

2.0

Created at

2021-06-19 20:31:03 UTC

Updated at

2021-06-29 23:55:38 UTC

NP-MRD ID

NP0028694

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isoscutellarein 4'-methyl ether 8-O-beta-D-glucuronide

Provided By

JEOL Database JEOL Logo

Description

isoscutellarein 4'-methyl ether 8-O-beta-D-glucuronide is found in Conyza bonariensis, Helicteres isora and Takakia lepidozioides. isoscutellarein 4'-methyl ether 8-O-beta-D-glucuronide was first documented in 2001 (Kamiya, K., et al.). Based on a literature review very few articles have been published on Takakin 8-O-glucuronide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122313D          

 54 57  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192122313D          

 54 57  0  0  0  0            999 V2000
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   -3.1845   -0.2574   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925   -4.2912   -2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264   -3.7749   -2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354   -0.9500   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805    1.5771    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -0.1637    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278   -0.8409    3.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414   -1.8678    2.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271    2.0056    3.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063    0.8357    5.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    1.1183    4.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237    2.9203    5.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116    2.7485    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    3.0647    2.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884   -4.5064   -0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4024   -4.3974    0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0  0  0  0
  5  4  1  0  0  0  0
 11  9  1  0  0  0  0
  4  3  2  0  0  0  0
 31 32  1  0  0  0  0
  3 34  1  0  0  0  0
 32  7  1  0  0  0  0
 34 33  2  0  0  0  0
 33  6  1  0  0  0  0
  7  8  2  0  0  0  0
  3  2  1  0  0  0  0
  8  9  1  0  0  0  0
 11 31  1  0  0  0  0
  7  6  1  0  0  0  0
  9 10  2  0  0  0  0
 14 15  2  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 27 29  1  0  0  0  0
 29 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 25  1  0  0  0  0
 25 27  1  0  0  0  0
 19 18  1  0  0  0  0
 29 30  1  0  0  0  0
 17 18  1  0  0  0  0
 22 24  1  0  0  0  0
 17 31  2  0  0  0  0
 22 23  2  0  0  0  0
  6  5  2  0  0  0  0
  2  1  1  0  0  0  0
 27 28  1  0  0  0  0
 25 26  1  0  0  0  0
 21 22  1  0  0  0  0
 14 42  1  0  0  0  0
  8 40  1  0  0  0  0
 13 41  1  0  0  0  0
 16 43  1  0  0  0  0
  5 39  1  0  0  0  0
  4 38  1  0  0  0  0
 34 54  1  0  0  0  0
 33 53  1  0  0  0  0
 28 50  1  0  0  0  0
 27 49  1  1  0  0  0
 26 48  1  0  0  0  0
 25 47  1  6  0  0  0
 19 44  1  1  0  0  0
 29 51  1  6  0  0  0
 30 52  1  0  0  0  0
 21 45  1  1  0  0  0
 24 46  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028694

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(OC2=C3OC(=C([H])C(=O)C3=C(O[H])C([H])=C2O[H])C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O12/c1-31-9-4-2-8(3-5-9)13-7-11(24)14-10(23)6-12(25)18(19(14)32-13)33-22-17(28)15(26)16(27)20(34-22)21(29)30/h2-7,15-17,20,22-23,25-28H,1H3,(H,29,30)/t15-,16-,17+,20-,22+/m0/s1

> <INCHI_KEY>
ZMYPSKWZWWORAM-NTKSAMNMSA-N

> <FORMULA>
C22H20O12

> <MOLECULAR_WEIGHT>
476.39

> <EXACT_MASS>
476.095476084

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.88776946833708

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
0.6012243126666668

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.963671030327173

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5809462854259024

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868292024130502

> <JCHEM_POLAR_SURFACE_AREA>
192.44

> <JCHEM_REFRACTIVITY>
111.38890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
   -7.6619   -1.1717    0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8811   -2.3606    0.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6120   -2.2793    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9786   -1.1222   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604   -1.1796   -0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536   -2.3913   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -2.4117   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301   -3.4250   -1.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918   -3.3808   -2.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097   -4.2746   -2.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -2.2324   -1.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504   -2.1273   -1.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527   -3.0727   -2.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -1.0306   -1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -0.0394   -0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    1.0136   -0.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388   -0.1397   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    0.8818    0.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    0.6157    1.5087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8230    0.2046    1.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076   -0.0490    3.2199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4234   -0.5662    3.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567   -0.0931    4.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892   -1.6719    2.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849    1.2390    4.0243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8651    1.0228    5.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    1.7785    3.7225 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8098    3.0508    4.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390    1.9370    2.2202 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2023    2.3197    1.9632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -1.2378   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257   -1.2904   -0.7561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013   -3.5478   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9172   -3.4892    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7849   -0.8056   -0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6557   -1.4142    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2301   -0.4010    1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723   -0.1561   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845   -0.2574   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925   -4.2912   -2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264   -3.7749   -2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354   -0.9500   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805    1.5771    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -0.1637    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278   -0.8409    3.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414   -1.8678    2.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271    2.0056    3.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063    0.8357    5.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    1.1183    4.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237    2.9203    5.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116    2.7485    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    3.0647    2.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884   -4.5064   -0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4024   -4.3974    0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0
  5  4  1  0
 11  9  1  0
  4  3  2  0
 31 32  1  0
  3 34  1  0
 32  7  1  0
 34 33  2  0
 33  6  1  0
  7  8  2  0
  3  2  1  0
  8  9  1  0
 11 31  1  0
  7  6  1  0
  9 10  2  0
 14 15  2  0
 12 13  1  0
 14 12  1  0
 15 16  1  0
 15 17  1  0
 27 29  1  0
 29 19  1  0
 19 20  1  0
 20 21  1  0
 21 25  1  0
 25 27  1  0
 19 18  1  0
 29 30  1  0
 17 18  1  0
 22 24  1  0
 17 31  2  0
 22 23  2  0
  6  5  2  0
  2  1  1  0
 27 28  1  0
 25 26  1  0
 21 22  1  0
 14 42  1  0
  8 40  1  0
 13 41  1  0
 16 43  1  0
  5 39  1  0
  4 38  1  0
 34 54  1  0
 33 53  1  0
 28 50  1  0
 27 49  1  1
 26 48  1  0
 25 47  1  6
 19 44  1  1
 29 51  1  6
 30 52  1  0
 21 45  1  1
 24 46  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -7.662  -1.172   0.742  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.881  -2.361   0.774  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.612  -2.279   0.274  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.979  -1.122  -0.173  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.660  -1.180  -0.645  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.954  -2.391  -0.685  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.546  -2.412  -1.133  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.030  -3.425  -1.844  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.392  -3.381  -2.217  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.910  -4.275  -2.878  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.176  -2.232  -1.746  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.550  -2.127  -1.995  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.253  -3.073  -2.693  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.269  -1.031  -1.522  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.609  -0.039  -0.803  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.347   1.014  -0.341  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.239  -0.140  -0.554  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.605   0.882   0.099  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.506   0.616   1.509  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.823   0.205   1.827  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.008  -0.049   3.220  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.423  -0.566   3.437  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.257  -0.093   4.195  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.689  -1.672   2.712  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.785   1.239   4.024  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.865   1.023   5.439  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.618   1.779   3.723  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.810   3.051   4.359  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.839   1.937   2.220  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.202   2.320   1.963  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.517  -1.238  -1.029  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.826  -1.290  -0.756  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.601  -3.548  -0.230  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.917  -3.489   0.242  0.00  0.00           C+0
HETATM   35  H   UNK     0      -7.785  -0.806  -0.283  0.00  0.00           H+0
HETATM   36  H   UNK     0      -8.656  -1.414   1.131  0.00  0.00           H+0
HETATM   37  H   UNK     0      -7.230  -0.401   1.389  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.472  -0.156  -0.164  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.184  -0.257  -0.975  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.593  -4.291  -2.166  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.626  -3.775  -2.980  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.335  -0.950  -1.713  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.781   1.577   0.229  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.219  -0.164   1.817  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.328  -0.841   3.561  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.641  -1.868   2.837  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.527   2.006   3.767  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.806   0.836   5.641  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.384   1.118   4.150  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.524   2.920   5.287  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.212   2.749   1.831  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.373   3.065   2.578  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.088  -4.506  -0.212  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.402  -4.397   0.593  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3    1                                                       
CONECT    3    4   34    2                                                  
CONECT    4    5    3   38                                                  
CONECT    5    4    6   39                                                  
CONECT    6   33    7    5                                                  
CONECT    7   32    8    6                                                  
CONECT    8    7    9   40                                                  
CONECT    9   11    8   10                                                  
CONECT   10    9                                                            
CONECT   11   12    9   31                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   41                                                       
CONECT   14   15   12   42                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   43                                                       
CONECT   17   15   18   31                                                  
CONECT   18   19   17                                                       
CONECT   19   29   20   18   44                                             
CONECT   20   19   21                                                       
CONECT   21   20   25   22   45                                             
CONECT   22   24   23   21                                                  
CONECT   23   22                                                            
CONECT   24   22   46                                                       
CONECT   25   21   27   26   47                                             
CONECT   26   25   48                                                       
CONECT   27   29   25   28   49                                             
CONECT   28   27   50                                                       
CONECT   29   27   19   30   51                                             
CONECT   30   29   52                                                       
CONECT   31   32   11   17                                                  
CONECT   32   31    7                                                       
CONECT   33   34    6   53                                                  
CONECT   34    3   33   54                                                  
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    8                                                            
CONECT   41   13                                                            
CONECT   42   14                                                            
CONECT   43   16                                                            
CONECT   44   19                                                            
CONECT   45   21                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
CONECT   48   26                                                            
CONECT   49   27                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
CONECT   53   33                                                            
CONECT   54   34                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

RDKit          3D

54 57  0  0  0  0  0  0  0  0999 V2000
   -7.6619   -1.1717    0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8811   -2.3606    0.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6120   -2.2793    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9786   -1.1222   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604   -1.1796   -0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536   -2.3913   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -2.4117   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301   -3.4250   -1.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918   -3.3808   -2.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097   -4.2746   -2.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5504   -2.1273   -1.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527   -3.0727   -2.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6046    0.8818    0.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    0.6157    1.5087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8230    0.2046    1.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076   -0.0490    3.2199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4234   -0.5662    3.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567   -0.0931    4.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892   -1.6719    2.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849    1.2390    4.0243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8651    1.0228    5.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    1.7785    3.7225 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8098    3.0508    4.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390    1.9370    2.2202 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2023    2.3197    1.9632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -1.2378   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257   -1.2904   -0.7561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013   -3.5478   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9172   -3.4892    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7849   -0.8056   -0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6557   -1.4142    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2301   -0.4010    1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723   -0.1561   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845   -0.2574   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925   -4.2912   -2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264   -3.7749   -2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354   -0.9500   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805    1.5771    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -0.1637    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278   -0.8409    3.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414   -1.8678    2.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271    2.0056    3.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063    0.8357    5.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    1.1183    4.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237    2.9203    5.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116    2.7485    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    3.0647    2.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884   -4.5064   -0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4024   -4.3974    0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0
  5  4  1  0
 11  9  1  0
  4  3  2  0
 31 32  1  0
  3 34  1  0
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 34 33  2  0
 33  6  1  0
  7  8  2  0
  3  2  1  0
  8  9  1  0
 11 31  1  0
  7  6  1  0
  9 10  2  0
 14 15  2  0
 12 13  1  0
 14 12  1  0
 15 16  1  0
 15 17  1  0
 27 29  1  0
 29 19  1  0
 19 20  1  0
 20 21  1  0
 21 25  1  0
 25 27  1  0
 19 18  1  0
 29 30  1  0
 17 18  1  0
 22 24  1  0
 17 31  2  0
 22 23  2  0
  6  5  2  0
  2  1  1  0
 27 28  1  0
 25 26  1  0
 21 22  1  0
 14 42  1  0
  8 40  1  0
 13 41  1  0
 16 43  1  0
  5 39  1  0
  4 38  1  0
 34 54  1  0
 33 53  1  0
 28 50  1  0
 27 49  1  1
 26 48  1  0
 25 47  1  6
 19 44  1  1
 29 51  1  6
 30 52  1  0
 21 45  1  1
 24 46  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₀O₁₂

Average Mass

476.3900 Da

Monoisotopic Mass

476.09548 Da

IUPAC Name

(2S,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]1([H])O[C@@]([H])(OC2=C3OC(=C([H])C(=O)C3=C(O[H])C([H])=C2O[H])C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C22H20O12/c1-31-9-4-2-8(3-5-9)13-7-11(24)14-10(23)6-12(25)18(19(14)32-13)33-22-17(28)15(26)16(27)20(34-22)21(29)30/h2-7,15-17,20,22-23,25-28H,1H3,(H,29,30)/t15-,16-,17+,20-,22+/m0/s1

InChI Key

ZMYPSKWZWWORAM-NTKSAMNMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Conyza bonariensis	LOTUS Database	35616633
Helicteres isora	JEOL database	Kamiya, K., et al, Phytochemistry 57, 297 (2001)
Takakia lepidozioides	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-8-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-8-O-glucuronides

Alternative Parents

Substituents

Flavonoid-8-o-glucuronide
Flavonoid-8-o-glycoside
4p-methoxyflavonoid-skeleton
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Phenol ether
Anisole
Methoxybenzene
Phenoxy compound
Pyranone
Alkyl aryl ether
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Pyran
Oxane
Monocyclic benzene moiety
Benzenoid
Hydroxy acid
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.28	ALOGPS
logP	0.6	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.58	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	111.39 m³·mol⁻¹	ChemAxon
Polarizability	44.89 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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

11968644

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kamiya, K., et al. (2001). Kamiya, K., et al, Phytochemistry 57, 297 (2001). Phytochem..

Showing NP-Card for isoscutellarein 4'-methyl ether 8-O-beta-D-glucuronide (NP0028694)

MOL for NP0028694 (isoscutellarein 4'-methyl ether 8-O-beta-D-glucuronide)

3D MOL for NP0028694 (isoscutellarein 4'-methyl ether 8-O-beta-D-glucuronide)

3D SDF for NP0028694 (isoscutellarein 4'-methyl ether 8-O-beta-D-glucuronide)

3D-SDF for NP0028694 (isoscutellarein 4'-methyl ether 8-O-beta-D-glucuronide)

PDB for NP0028694 (isoscutellarein 4'-methyl ether 8-O-beta-D-glucuronide)

3D PDB for NP0028694 (isoscutellarein 4'-methyl ether 8-O-beta-D-glucuronide)

SMILES for NP0028694 (isoscutellarein 4'-methyl ether 8-O-beta-D-glucuronide)

INCHI for NP0028694 (isoscutellarein 4'-methyl ether 8-O-beta-D-glucuronide)

Structure for NP0028694 (isoscutellarein 4'-methyl ether 8-O-beta-D-glucuronide)

3D Structure for NP0028694 (isoscutellarein 4'-methyl ether 8-O-beta-D-glucuronide)