NP-MRD: Showing NP-Card for Isorhamnetin 3-glucoside 7-rhamnoside (NP0048753)

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Record Information

Version

1.0

Created at

2022-03-17 21:01:38 UTC

Updated at

2022-03-17 21:01:38 UTC

NP-MRD ID

NP0048753

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isorhamnetin 3-glucoside 7-rhamnoside

Description

Isorhamnetin 3-glucoside 7-rhamnoside is found in Astragalus adsurgens, Chrozophora obliqua , Coprosma sp., Cheiranthus cheiri , Erysimum perofskianum, Lathyrus chrysanthus, Lilium cordatum, Peumus boldus , Reseda luteola, Sedum sarmentosum, Phedimus selskianus and Sinapis arvensis .

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 09101207242D          

 44 48  0  0  0  0            999 V2000
    3.2928    1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    0.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -3.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -1.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -3.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073    0.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -3.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -4.7886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8639   -5.2011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5783   -4.7886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5783   -3.9636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8638   -3.5511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8638   -2.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -3.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -5.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -6.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -5.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -6.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086    0.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086    0.9864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4231    1.3989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1375    0.9864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1375    0.1614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4230   -0.2511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4230   -1.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8520   -0.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8520    1.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230    2.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941    1.3989    0.0000 C   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
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  4 21  1  0  0  0  0
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 23 32  1  1  0  0  0
 32 33  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  1  0  0  0
 38 41  1  6  0  0  0
 37 42  1  6  0  0  0
 36 43  1  1  0  0  0
 35 44  1  6  0  0  0
M  END


  Mrv0541 09101207242D          

 44 48  0  0  0  0            999 V2000
    3.2928    1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    0.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -3.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -1.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -3.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073    0.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -3.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -4.7886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8639   -5.2011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5783   -4.7886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5783   -3.9636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8638   -3.5511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8638   -2.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -3.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -5.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -6.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -5.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -6.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086    0.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086    0.9864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4231    1.3989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1375    0.9864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1375    0.1614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4230   -0.2511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4230   -1.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8520   -0.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8520    1.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230    2.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941    1.3989    0.0000 C   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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
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  9 19  1  0  0  0  0
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 14 20  1  0  0  0  0
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  4 21  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  1  0  0  0
 26 29  1  6  0  0  0
 25 30  1  1  0  0  0
 24 31  1  6  0  0  0
 23 32  1  1  0  0  0
 32 33  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
 37 38  1  0  0  0  0
 39 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  1  0  0  0
 38 41  1  6  0  0  0
 37 42  1  6  0  0  0
 36 43  1  1  0  0  0
 35 44  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0048753

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27-,28-/m0/s1

> <INCHI_KEY>
NEJKEXUJCSYMCC-PXBUXKMDSA-N

> <FORMULA>
C28H32O16

> <MOLECULAR_WEIGHT>
624.5441

> <EXACT_MASS>
624.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
60.446067784285674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-1.2200993666666664

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.097342088805336

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.223402153692817

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003587144

> <JCHEM_POLAR_SURFACE_AREA>
254.51999999999995

> <JCHEM_REFRACTIVITY>
144.35850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-12         0                                  
HETATM    1  C   UNK     0       6.147   2.611   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.813   1.841   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.813   0.301   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.147  -0.469   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.147  -2.009   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.813  -2.779   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.479  -2.009   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.479  -0.469   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.146  -2.779   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.146  -4.319   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.812  -5.089   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.812  -6.629   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.522  -4.319   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.855  -5.089   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.189  -4.319   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.189  -2.779   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.855  -2.009   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.522  -2.779   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.812  -2.009   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.855  -6.629   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.480   0.301   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.146  -7.399   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.146  -8.939   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.479  -9.709   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.813  -8.939   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.813  -7.399   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.479  -6.629   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.479  -5.089   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.147  -6.629   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.147  -9.709   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.479 -11.249   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.812  -9.709   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.812 -11.249   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -3.189   0.301   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.189   1.841   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.523   2.611   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.857   1.841   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.857   0.301   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.523  -0.469   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.523  -2.009   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -7.190  -0.469   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -7.190   2.611   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.523   4.151   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.856   2.611   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10   19                                                  
CONECT   10    9   11   28                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   40                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18    9                                                       
CONECT   20   14                                                            
CONECT   21    4                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   22   28                                                  
CONECT   28   10   27                                                       
CONECT   29   26                                                            
CONECT   30   25                                                            
CONECT   31   24                                                            
CONECT   32   23   33                                                       
CONECT   33   32                                                            
CONECT   34   35   39                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   34   40                                                  
CONECT   40   16   39                                                       
CONECT   41   38                                                            
CONECT   42   37                                                            
CONECT   43   36                                                            
CONECT   44   35                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₂O₁₆

Average Mass

624.5441 Da

Monoisotopic Mass

624.16903 Da

IUPAC Name

5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one

CAS Registry Number

17331-71-4

SMILES

COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1

InChI Identifier

InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27-,28-/m0/s1

InChI Key

NEJKEXUJCSYMCC-PXBUXKMDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Astragalus adsurgens	Plant	KNApSAcK
Brassica napus	FooDB	KNAPSACK
Chrozophora obliqua	Plant	KNApSAcK
Coprosma sp.	Plant	KNApSAcK
Erysimum cheiri	Plant	KNApSAcK
Erysimum perofskianum	Plant	KNApSAcK
Hippophae rhamnoides	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Lathyrus chrysanthus	Plant	KNApSAcK
Lilium cordatum	Plant	KNApSAcK
Peumus boldus	Plant	KNApSAcK
Reseda luteola	LOTUS Database	35616633
Sedum sarmentosum	LOTUS Database	35616633
Sedum selskianum	LOTUS Database	35616633
Sinapis arvensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
3p-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
Hydroxyflavonoid
Flavone
5-hydroxyflavonoid
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
1-benzopyran
Methoxyphenol
Benzopyran
Methoxybenzene
Phenol ether
Anisole
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Oxane
Pyran
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Ether
Acetal
Polyol
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Primary alcohol
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	-0.1	ALOGPS
logP	-1.2	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.22	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	254.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	144.36 m³·mol⁻¹	ChemAxon
Polarizability	60.45 Å³	ChemAxon
Number of Rings	5	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

FDB016411

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

72188972

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Isorhamnetin 3-glucoside 7-rhamnoside (NP0048753)

MOL for NP0048753 (Isorhamnetin 3-glucoside 7-rhamnoside)

3D MOL for NP0048753 (Isorhamnetin 3-glucoside 7-rhamnoside)

3D SDF for NP0048753 (Isorhamnetin 3-glucoside 7-rhamnoside)

3D-SDF for NP0048753 (Isorhamnetin 3-glucoside 7-rhamnoside)

PDB for NP0048753 (Isorhamnetin 3-glucoside 7-rhamnoside)

3D PDB for NP0048753 (Isorhamnetin 3-glucoside 7-rhamnoside)

SMILES for NP0048753 (Isorhamnetin 3-glucoside 7-rhamnoside)

INCHI for NP0048753 (Isorhamnetin 3-glucoside 7-rhamnoside)

Structure for NP0048753 (Isorhamnetin 3-glucoside 7-rhamnoside)

3D Structure for NP0048753 (Isorhamnetin 3-glucoside 7-rhamnoside)