NP-MRD: Showing NP-Card for 2-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate (NP0309870)

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Record Information

Version

2.0

Created at

2022-09-11 04:45:18 UTC

Updated at

2022-09-11 04:45:18 UTC

NP-MRD ID

NP0309870

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate

Description

2-[(6-{[5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. 2-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate is found in Spinacia oleracea. 2-[(6-{[5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231517582D          

 67 73  0  0  0  0            999 V2000
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971    0.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366    2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817    3.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903    2.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765    3.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171    2.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  2  0  0  0  0
 31 29  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
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 38 39  2  0  0  0  0
 33 39  1  0  0  0  0
 15 40  1  0  0  0  0
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 13 44  1  0  0  0  0
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 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
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 51 52  1  0  0  0  0
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 46 53  1  0  0  0  0
 53 54  1  0  0  0  0
 11 55  1  0  0  0  0
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 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
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 65 66  2  0  0  0  0
 57 66  1  0  0  0  0
 66 67  1  0  0  0  0
 10 67  1  0  0  0  0
M  END

     RDKit          3D

115121  0  0  0  0  0  0  0  0999 V2000
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   -4.2952   -6.1128   -1.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7983   -3.0936   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621   -2.3329    1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354   -2.9020    1.9715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0080   -2.3827    3.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8121   -3.0258    4.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076   -2.4818    5.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004231517582D          

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M  END
> <DATABASE_ID>
NP0309870

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(CO)C(O)C(O)C3OC(=O)C=CC3=CC=C(O)C=C3)C(O)C(O)C2OC2OCC(O)(CO)C2O)C(=O)C2=C(O)C(OC)=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C43H48O24/c1-58-22-11-18(6-9-20(22)47)34-36(31(53)27-23(62-34)12-21(48)35(59-2)30(27)52)66-41-38(67-42-39(56)43(57,15-45)16-61-42)33(55)29(51)25(64-41)14-60-40-37(32(54)28(50)24(13-44)63-40)65-26(49)10-5-17-3-7-19(46)8-4-17/h3-12,24-25,28-29,32-33,37-42,44-48,50-52,54-57H,13-16H2,1-2H3

> <INCHI_KEY>
CRMQLXUPYMVANT-UHFFFAOYSA-N

> <FORMULA>
C43H48O24

> <MOLECULAR_WEIGHT>
948.833

> <EXACT_MASS>
948.253552426

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
91.39159883823466

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
-0.4736218149999986

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.335164774199018

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.901364376831048

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858474311441

> <JCHEM_POLAR_SURFACE_AREA>
369.20000000000005

> <JCHEM_REFRACTIVITY>
220.85310000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.334  16.170   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -5.408   1.684   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -6.438   2.828   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.668   4.162   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.192   5.626   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -7.075   4.788   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -7.236   6.320   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -4.162   3.842   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -3.392   5.175   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    5   11   67                                                  
CONECT   11   10   12   55                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   44                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   40                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   18   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   33                                                       
CONECT   40   15   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   13   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51   53                                             
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51                                                            
CONECT   53   49   46   54                                                  
CONECT   54   53                                                            
CONECT   55   11   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   66                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   63                                                  
CONECT   61   60   62                                                       
CONECT   62   61                                                            
CONECT   63   60   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   57   67                                                  
CONECT   67   66   10                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  146    0
END

View in JSmol

Synonyms

Value	Source
2-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₃H₄₈O₂₄

Average Mass

948.8330 Da

Monoisotopic Mass

948.25355 Da

IUPAC Name

2-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(CO)C(O)C(O)C3OC(=O)C=CC3=CC=C(O)C=C3)C(O)C(O)C2OC2OCC(O)(CO)C2O)C(=O)C2=C(O)C(OC)=C(O)C=C2O1

InChI Identifier

InChI=1S/C43H48O24/c1-58-22-11-18(6-9-20(22)47)34-36(31(53)27-23(62-34)12-21(48)35(59-2)30(27)52)66-41-38(67-42-39(56)43(57,15-45)16-61-42)33(55)29(51)25(64-41)14-60-40-37(32(54)28(50)24(13-44)63-40)65-26(49)10-5-17-3-7-19(46)8-4-17/h3-12,24-25,28-29,32-33,37-42,44-48,50-52,54-57H,13-16H2,1-2H3

InChI Key

CRMQLXUPYMVANT-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Spinacia oleracea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Flavonoid-3-o-glycoside
6-methoxyflavonoid-skeleton
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
7-hydroxyflavonoid
Flavone
5-hydroxyflavonoid
4'-hydroxyflavonoid
Coumaric acid ester
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Glycosyl compound
Chromone
O-glycosyl compound
Methoxyphenol
Benzopyran
1-benzopyran
Styrene
Methoxybenzene
Phenoxy compound
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
Pyran
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Oxane
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Carbonyl group
Organooxygen compound
Primary alcohol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
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	1.03	ALOGPS
logP	-0.47	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.9	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	369.2 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	220.85 m³·mol⁻¹	ChemAxon
Polarizability	91.39 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate (NP0309870)

MOL for NP0309870 (2-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0309870 (2-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0309870 (2-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0309870 (2-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0309870 (2-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0309870 (2-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0309870 (2-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0309870 (2-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0309870 (2-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0309870 (2-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)