NP-MRD: Showing NP-Card for 6-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4-hydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate (NP0326370)

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Record Information

Version

2.0

Created at

2022-09-12 07:51:35 UTC

Updated at

2022-09-12 07:51:36 UTC

NP-MRD ID

NP0326370

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4-hydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate

Description

6-[(2-{[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-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. 6-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4-hydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate is found in Sinoadina racemosa. 6-[(2-{[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-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


  Mrv1533004171518442D          

 75 82  0  0  0  0            999 V2000
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -6.6000    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 24 31  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 42 40  1  4  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  2  0  0  0  0
 44 50  1  0  0  0  0
 38 51  1  0  0  0  0
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 34 53  1  0  0  0  0
 53 54  1  0  0  0  0
 32 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
  7 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 61 59  1  4  0  0  0
 61 62  2  0  0  0  0
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  4 70  1  0  0  0  0
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 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
  2 74  1  0  0  0  0
 74 75  1  0  0  0  0
M  END

     RDKit          3D

127134  0  0  0  0  0  0  0  0999 V2000
    3.3741    4.0285    2.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032    2.5690    1.6594 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4284    1.8304    2.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753    0.4597    2.5549 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9100    0.3939    2.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -0.5170    2.6562 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4562   -1.2790    1.4966 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2238   -2.3365    1.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -3.5671    0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -4.6047    1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171   -4.5681    2.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -5.4655    3.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1442   -4.7623    6.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232   -3.7997    4.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2764   -3.7408    3.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1353   -5.7094    1.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -5.9301    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777   -7.0890   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529   -7.2623   -1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502   -8.4434   -1.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1597   -6.2662   -2.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2434    4.4765   -2.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091    1.3140    1.9921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3719    2.2195    2.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310    3.1704    3.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971    3.1118    3.8515 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1720    4.5527    3.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2300    0.2439    3.1770 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.5981   -1.2228    1.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    1.0849    1.4194 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7614    1.2913    2.6967 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790    2.3258    0.8290 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2124    2.0085   -0.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897    2.8425   -1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171518442D          

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M  END
> <DATABASE_ID>
NP0326370

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C(O)=C3)C(OC3OC(C)C(OC(=O)C=CC4=CC=C(O)C=C4)C(O)C3O)C(O)C2OC(=O)C=CC2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C51H52O24/c1-21-37(60)39(62)41(64)49(68-21)67-20-33-46(73-35(59)16-8-24-5-12-27(53)13-6-24)43(66)48(75-50-42(65)40(63)44(22(2)69-50)72-34(58)15-7-23-3-10-26(52)11-4-23)51(71-33)74-47-38(61)36-31(57)18-28(54)19-32(36)70-45(47)25-9-14-29(55)30(56)17-25/h3-19,21-22,33,37,39-44,46,48-57,60,62-66H,20H2,1-2H3

> <INCHI_KEY>
KUQNRPMVKBZWQU-UHFFFAOYSA-N

> <FORMULA>
C51H52O24

> <MOLECULAR_WEIGHT>
1048.953

> <EXACT_MASS>
1048.284852554

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
102.0691769109583

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.8679641386666677

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.848192819972571

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.371587208018252

> <JCHEM_PKA_STRONGEST_BASIC>
-3.947203757020966

> <JCHEM_POLAR_SURFACE_AREA>
377.04

> <JCHEM_REFRACTIVITY>
254.11190000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4-hydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.960  -8.337   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   74                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   70                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   57                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   32                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   14   22                                                  
CONECT   22   21   11   23                                                  
CONECT   23   22                                                            
CONECT   24   12   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24                                                       
CONECT   32    9   33   55                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   53                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   51                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   44                                                       
CONECT   51   38   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   34   54                                                  
CONECT   54   53                                                            
CONECT   55   32   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55    7   58                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   69                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   63                                                       
CONECT   70    4   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72    2   75                                                  
CONECT   75   74                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  164    0
END

View in JSmol

Synonyms

Value	Source
6-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₅₁H₅₂O₂₄

Average Mass

1048.9530 Da

Monoisotopic Mass

1048.28485 Da

IUPAC Name

6-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C(O)=C3)C(OC3OC(C)C(OC(=O)C=CC4=CC=C(O)C=C4)C(O)C3O)C(O)C2OC(=O)C=CC2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C51H52O24/c1-21-37(60)39(62)41(64)49(68-21)67-20-33-46(73-35(59)16-8-24-5-12-27(53)13-6-24)43(66)48(75-50-42(65)40(63)44(22(2)69-50)72-34(58)15-7-23-3-10-26(52)11-4-23)51(71-33)74-47-38(61)36-31(57)18-28(54)19-32(36)70-45(47)25-9-14-29(55)30(56)17-25/h3-19,21-22,33,37,39-44,46,48-57,60,62-66H,20H2,1-2H3

InChI Key

KUQNRPMVKBZWQU-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
Sinoadina racemosa	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
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Coumaric acid ester
Cinnamic acid ester
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Chromone
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Catechol
Styrene
Phenol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Pyran
Oxane
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Enoate ester
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Polyol
Carboxylic acid derivative
Acetal
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxygen compound
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	3.38	ALOGPS
logP	3.87	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	377.04 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	254.11 m³·mol⁻¹	ChemAxon
Polarizability	102.07 Å³	ChemAxon
Number of Rings	8	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

72755336

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4-hydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate (NP0326370)

MOL for NP0326370 (6-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4-hydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0326370 (6-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4-hydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0326370 (6-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4-hydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0326370 (6-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4-hydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0326370 (6-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4-hydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0326370 (6-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4-hydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0326370 (6-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4-hydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0326370 (6-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4-hydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0326370 (6-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4-hydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0326370 (6-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4-hydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)