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Showing NP-Card for 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside (NP0337938)

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Record Information
Version2.0
Created at2024-09-11 13:07:52 UTC
Updated at2024-09-11 13:07:53 UTC
NP-MRD IDNP0337938
Secondary Accession NumbersNone
Natural Product Identification
Common Name6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside
Description6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Based on a literature review very few articles have been published on 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337938 (6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside)


  Mrv2104 05262315402D          

 54 59  0  0  0  0            999 V2000
    0.3575    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    3.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -4.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -4.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    4.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    4.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7860    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9295    3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580   -3.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3 20  1  0  0  0  0
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  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
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  7 11  1  0  0  0  0
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 47 48  2  0  0  0  0
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 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 53  1  0  0  0  0
 51 52  2  0  0  0  0
M  END
Download

3D MOL for NP0337938 (6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside)

Download
3D SDF for NP0337938 (6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside)

  Mrv2104 05262315402D          

 54 59  0  0  0  0            999 V2000
    0.3575    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    3.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -4.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6444   -3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -4.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    4.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2145    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9295    3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580   -3.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 25 44  1  0  0  0  0
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 28 41  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 37  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 39  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 54  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
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 51 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337938

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=CC=C(C=C2)C2=C(OC3OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C36H36O18/c37-13-22-26(42)29(45)31(47)35(52-22)50-19-8-4-16(5-9-19)33-34(28(44)25-20(40)11-18(39)12-21(25)51-33)54-36-32(48)30(46)27(43)23(53-36)14-49-24(41)10-3-15-1-6-17(38)7-2-15/h1-12,22-23,26-27,29-32,35-40,42-43,45-48H,13-14H2/b10-3+

> <INCHI_KEY>
GTTHRFWSXLOEPD-XCVCLJGONA-N

> <FORMULA>
C36H36O18

> <MOLECULAR_WEIGHT>
756.666

> <EXACT_MASS>
756.190164319

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
72.08001849457095

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
0.6209873286666657

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.95453779581586

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.374892749419451

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491103391111985

> <JCHEM_POLAR_SURFACE_AREA>
291.82

> <JCHEM_REFRACTIVITY>
180.9876

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337938 (6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside)
Download
PDB for NP0337938 (6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0       0.667   4.235   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.667   2.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.002   1.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.002   0.385   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.667  -0.385   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -1.999   4.235   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.999   2.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.665   1.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.665   0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.999  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.334   1.925   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.334   0.385   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.666  -0.385   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.334  -1.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.334  -0.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.668   0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.003  -0.385   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.003  -1.925   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.668  -2.695   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.334   2.695   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.334   4.235   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.002   5.005   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.002   6.545   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.667   7.314   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.665   6.545   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.003   4.235   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.668   5.005   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.668   6.545   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.003   7.314   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.335  -2.695   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.335  -4.235   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.003  -5.005   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.003  -6.545   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.668  -7.314   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.668  -8.854   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.002  -4.235   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.670  -5.005   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.670  -6.545   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.335  -7.314   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.335  -8.854   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.334   7.314   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.334   8.854   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.999   8.854   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.999   7.314   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.334   6.545   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.666   7.314   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.000   6.545   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.000   5.005   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.335   4.235   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.667   5.005   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.667   6.545   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.335   7.314   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -10.002   4.235   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      10.002  -7.314   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    9                                                       
CONECT    6    7                                                            
CONECT    7    6    8   11                                                  
CONECT    8    2    7    9                                                  
CONECT    9    5    8   10                                                  
CONECT   10    9   12                                                       
CONECT   11    7   12                                                       
CONECT   12   10   11   13                                                  
CONECT   13   12                                                            
CONECT   14   15   19                                                       
CONECT   15    4   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   30                                                  
CONECT   19   14   18                                                       
CONECT   20    3   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   41                                                  
CONECT   24   23   25                                                       
CONECT   25   24   44                                                       
CONECT   26   27                                                            
CONECT   27   21   26   28                                                  
CONECT   28   27   29   41                                                  
CONECT   29   28                                                            
CONECT   30   18   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   31   36   38                                                  
CONECT   38   37   39   54                                                  
CONECT   39   33   38   40                                                  
CONECT   40   39                                                            
CONECT   41   23   28   42                                                  
CONECT   42   41                                                            
CONECT   43   44                                                            
CONECT   44   25   43   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   47   51                                                       
CONECT   53   50                                                            
CONECT   54   38                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

Download
3D PDB for NP0337938 (6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside)
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SMILES for NP0337938 (6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside)
OCC1OC(OC2=CC=C(C=C2)C2=C(OC3OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O
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INCHI for NP0337938 (6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside)
InChI=1/C36H36O18/c37-13-22-26(42)29(45)31(47)35(52-22)50-19-8-4-16(5-9-19)33-34(28(44)25-20(40)11-18(39)12-21(25)51-33)54-36-32(48)30(46)27(43)23(53-36)14-49-24(41)10-3-15-1-6-17(38)7-2-15/h1-12,22-23,26-27,29-32,35-40,42-43,45-48H,13-14H2/b10-3+
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View in JSmol
SynonymsNot Available
Chemical FormulaC36H36O18
Average Mass756.6660 Da
Monoisotopic Mass756.19016 Da
IUPAC Name(6-{[5,7-dihydroxy-4-oxo-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
Traditional Name(6-{[5,7-dihydroxy-4-oxo-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
CAS Registry NumberNot Available
SMILES
OCC1OC(OC2=CC=C(C=C2)C2=C(OC3OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O
InChI Identifier
InChI=1/C36H36O18/c37-13-22-26(42)29(45)31(47)35(52-22)50-19-8-4-16(5-9-19)33-34(28(44)25-20(40)11-18(39)12-21(25)51-33)54-36-32(48)30(46)27(43)23(53-36)14-49-24(41)10-3-15-1-6-17(38)7-2-15/h1-12,22-23,26-27,29-32,35-40,42-43,45-48H,13-14H2/b10-3+
InChI KeyGTTHRFWSXLOEPD-XCVCLJGONA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid 3-O-p-coumaroyl glycosides  
Alternative Parents
Substituents
  • Flavonoid 3-o-6-p-coumaroyl-glycoside
    • 

  • Flavonoid-3-o-glycoside
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Hydroxyflavonoid
    • 

  • Flavone
    • 

  • Phenolic glycoside
    • 

  • Coumaric acid ester
    • 

  • Cinnamic acid ester
    • 

  • Cinnamic acid or derivatives
    • 

  • Coumaric acid or derivatives
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • O-glycosyl compound
    • 

  • Chromone
    • 

  • Glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Phenol ether
    • 

  • Styrene
    • 

  • Phenoxy compound
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Fatty acid ester
    • 

  • Phenol
    • 

  • Pyranone
    • 

  • Oxane
    • 

  • Pyran
    • 

  • Monosaccharide
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Fatty acyl
    • 

  • Enoate ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Vinylogous acid
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organoheterocyclic compound
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Primary alcohol
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.62ChemAxon
pKa (Strongest Acidic)6.37ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area291.82 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity180.99 m³·mol⁻¹ChemAxon
Polarizability72.08 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available