NP-MRD: Showing NP-Card for Isopeonidin 3-sambubioside (NP0339432)

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Record Information

Version

2.0

Created at

2024-09-11 21:49:15 UTC

Updated at

2024-09-11 21:49:15 UTC

NP-MRD ID

NP0339432

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isopeonidin 3-sambubioside

Description

Isopeonidin 3-sambubioside belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Isopeonidin 3-sambubioside is a polyphenol metabolite detected in biological fluids. Isopeonidin 3-sambubioside is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02271201312D          

 42 46  0  0  1  0            999 V2000
    1.6331    1.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    3.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    3.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    0.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -0.3732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2248   -0.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -1.6107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9393   -2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -2.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -2.0232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5103   -2.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -1.6107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9186   -2.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -0.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9186   -0.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -0.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6331   -1.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620   -1.6107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7765   -2.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620   -0.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7765   -0.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -0.3732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3475    0.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682   -0.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972    2.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    2.1018    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.6331    4.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  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
  2  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
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  6  0  0  0
 10 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  2  0  0  0  0
  9 41  1  0  0  0  0
  4 42  1  0  0  0  0
M  CHG  1  41   1
M  END


  Mrv0541 02271201312D          

 42 46  0  0  1  0            999 V2000
    1.6331    1.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    3.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    3.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    0.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -0.3732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2248   -0.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -1.6107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9393   -2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -2.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -2.0232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5103   -2.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -1.6107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9186   -2.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -0.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9186   -0.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -0.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6331   -1.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620   -1.6107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7765   -2.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620   -0.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7765   -0.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -0.3732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3475    0.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682   -0.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972    2.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    2.1018    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.6331    4.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  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
  2  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
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  6  0  0  0
 10 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  2  0  0  0  0
  9 41  1  0  0  0  0
  4 42  1  0  0  0  0
M  CHG  1  41   1
M  END
> <DATABASE_ID>
NP0339432

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C(C=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-37-16-3-2-10(4-14(16)31)24-18(7-12-13(30)5-11(29)6-17(12)39-24)40-27-25(22(35)21(34)19(8-28)41-27)42-26-23(36)20(33)15(32)9-38-26/h2-7,15,19-23,25-28,32-36H,8-9H2,1H3,(H2-,29,30,31)/p+1/t15-,19-,20+,21-,22+,23-,25-,26+,27-/m1/s1

> <INCHI_KEY>
NZLZAGYUNATZMP-UVSNCIQKSA-O

> <FORMULA>
C27H31O15

> <MOLECULAR_WEIGHT>
595.526

> <EXACT_MASS>
595.166295322

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
57.62117716318761

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-1.0255000000000005

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.584657449541346

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.399037007095548

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580682626249

> <JCHEM_POLAR_SURFACE_AREA>
241.35999999999996

> <JCHEM_REFRACTIVITY>
147.19060000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  O   UNK     0       3.048   3.153   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.715   3.923   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.715   5.463   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.048   6.233   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.381   6.233   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.953   5.463   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.953   3.923   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.381   3.153   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.286   3.153   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.286   1.613   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.953   0.843   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.953  -0.697   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.286  -1.467   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.286  -3.007   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.620  -3.777   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.620  -5.317   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.953  -3.777   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.953  -5.317   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.381  -3.007   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.715  -3.777   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.381  -1.467   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.715  -0.697   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.048  -1.467   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.048  -3.007   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.382  -3.777   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.716  -3.007   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.049  -3.777   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.716  -1.467   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.049  -0.697   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.382  -0.697   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.382   0.843   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.620   0.843   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.954   1.613   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.287   0.843   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.287  -0.697   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.621   1.613   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.621   3.153   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.955   3.923   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.287   3.923   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.954   3.153   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.620   3.923   0.000  0.00  0.00           O+1
HETATM   42  C   UNK     0       3.048   7.773   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   42                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7   10   41                                                  
CONECT   10    9   11   32                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   12   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   23   31                                                  
CONECT   31   30                                                            
CONECT   32   10   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   33   41                                                  
CONECT   41   40    9                                                       
CONECT   42    4                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Value	Source
Isopeonidin 3-O-sambubioside	HMDB

Chemical Formula

C₂₇H₃₁O₁₅

Average Mass

595.5260 Da

Monoisotopic Mass

595.16630 Da

IUPAC Name

3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1λ⁴-chromen-1-ylium

Traditional Name

3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1λ⁴-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(C=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1

InChI Identifier

InChI=1S/C27H30O15/c1-37-16-3-2-10(4-14(16)31)24-18(7-12-13(30)5-11(29)6-17(12)39-24)40-27-25(22(35)21(34)19(8-28)41-27)42-26-23(36)20(33)15(32)9-38-26/h2-7,15,19-23,25-28,32-36H,8-9H2,1H3,(H2-,29,30,31)/p+1/t15-,19-,20+,21-,22+,23-,25-,26+,27-/m1/s1

InChI Key

NZLZAGYUNATZMP-UVSNCIQKSA-O

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
4p-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
Hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
Methoxyphenol
1-benzopyran
Anisole
Phenoxy compound
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Oxane
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Polyol
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Primary alcohol
Organic cation
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	0.14	ALOGPS
logP	-1	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.4	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	241.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	147.19 m³·mol⁻¹	ChemAxon
Polarizability	57.62 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

HMDB0041754

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB029924

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

131753200

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Isopeonidin 3-sambubioside (NP0339432)

MOL for NP0339432 (Isopeonidin 3-sambubioside)

3D MOL for NP0339432 (Isopeonidin 3-sambubioside)

3D SDF for NP0339432 (Isopeonidin 3-sambubioside)

3D-SDF for NP0339432 (Isopeonidin 3-sambubioside)

PDB for NP0339432 (Isopeonidin 3-sambubioside)

3D PDB for NP0339432 (Isopeonidin 3-sambubioside)

SMILES for NP0339432 (Isopeonidin 3-sambubioside)

INCHI for NP0339432 (Isopeonidin 3-sambubioside)

Structure for NP0339432 (Isopeonidin 3-sambubioside)

3D Structure for NP0339432 (Isopeonidin 3-sambubioside)