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Showing NP-Card for Isopeonidin 3-rutinoside (NP0339437)

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Record Information
Version2.0
Created at2024-09-11 21:51:01 UTC
Updated at2024-09-11 21:51:01 UTC
NP-MRD IDNP0339437
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsopeonidin 3-rutinoside
DescriptionIsopeonidin 3-rutinoside 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. Based on a literature review very few articles have been published on Isopeonidin 3-rutinoside.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339437 (Isopeonidin 3-rutinoside)


  Mrv2104 05272300232D          

 43 47  0  0  0  0            999 V2000
    1.3263    0.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263   -0.6897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6118   -1.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118   -1.9272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1026   -2.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -3.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171   -3.5772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5316   -3.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460   -3.5772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9605   -3.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.1022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0408   -1.9272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3263   -2.3397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3263   -3.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171   -4.4022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5316   -4.8147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2460   -4.4022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9605   -4.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   -2.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316   -5.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    3.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263    2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4697    3.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316   -0.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316    0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605    1.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026    0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7553   -0.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -4.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    1.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
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 13 14  1  6  0  0  0
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 16 20  1  6  0  0  0
 17 18  1  1  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 35  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
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 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 11 40  1  6  0  0  0
  2  1  1  1  0  0  0
 15 41  1  6  0  0  0
  7  6  1  1  0  0  0
 25 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  CHG  1  39   1
M  END
Download

3D MOL for NP0339437 (Isopeonidin 3-rutinoside)

Download
3D SDF for NP0339437 (Isopeonidin 3-rutinoside)

  Mrv2104 05272300232D          

 43 47  0  0  0  0            999 V2000
    1.3263    0.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263   -0.6897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6118   -1.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118   -1.9272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1026   -2.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -3.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171   -3.5772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5316   -3.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460   -3.5772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9605   -3.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.1022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0408   -1.9272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3263   -2.3397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3263   -3.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171   -4.4022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5316   -4.8147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2460   -4.4022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9605   -4.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   -2.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316   -5.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    3.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263    2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4697    3.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316   -0.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316    0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605    1.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026    0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026    1.7853    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.7553   -0.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -4.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    1.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  1  0  0  0
 13 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  6  0  0  0
 17 18  1  1  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 35  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 11 40  1  6  0  0  0
  2  1  1  1  0  0  0
 15 41  1  6  0  0  0
  7  6  1  1  0  0  0
 25 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  CHG  1  39   1
M  END
> <DATABASE_ID>
NP0339437

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1O)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-14(30)6-12(29)7-17(13)41-26(18)11-3-4-16(38-2)15(31)5-11/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31)/p+1/t10-,19+,20-,21+,22+,23-,24+,25+,27+,28+/s2

> <INCHI_KEY>
CLKYQBTVJZYKOK-LUDZHGAYNA-O

> <FORMULA>
C28H33O15

> <MOLECULAR_WEIGHT>
609.556

> <EXACT_MASS>
609.181396783

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
58.899298606297336

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_LOGP>
-0.6123999999999983

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.584654228171502

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.399039422873527

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486860595724386

> <JCHEM_POLAR_SURFACE_AREA>
241.35999999999999

> <JCHEM_REFRACTIVITY>
151.6094

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339437 (Isopeonidin 3-rutinoside)
Download
PDB for NP0339437 (Isopeonidin 3-rutinoside)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  O   UNK     0       2.476   0.253   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.476  -1.287   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.142  -2.057   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.142  -3.597   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.192  -4.367   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.192  -5.907   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.525  -6.677   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.859  -5.907   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.193  -6.677   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.526  -5.907   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.809  -2.057   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.809  -3.597   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.476  -4.367   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.476  -5.907   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.525  -8.217   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.859  -8.987   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.193  -8.217   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.526  -8.987   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.143  -4.367   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.859 -10.527   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.809   5.643   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.476   4.873   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.476   3.333   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.809   2.563   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.143   3.333   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.143   4.873   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.477   5.643   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.859  -1.287   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.859   0.253   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.193   1.023   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.193   2.563   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.526   3.333   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.859   3.333   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.525   2.563   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.525   1.023   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.192   0.253   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.142   1.023   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.142   2.563   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.192   3.333   0.000  0.00  0.00           O+1
HETATM   40  O   UNK     0       5.143  -1.287   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.192  -8.987   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.477   2.563   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.811   4.873   0.000  0.00  0.00           C+0
CONECT    1   37    2                                                       
CONECT    2    3   11    1                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    8   15    6                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9                                                            
CONECT   11    2   12   40                                                  
CONECT   12   11   13   19                                                  
CONECT   13    4   12   14                                                  
CONECT   14   13                                                            
CONECT   15    7   16   41                                                  
CONECT   16   15   17   20                                                  
CONECT   17    9   16   18                                                  
CONECT   18   17                                                            
CONECT   19   12                                                            
CONECT   20   16                                                            
CONECT   21   22   26                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   38                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   42                                                  
CONECT   26   21   25   27                                                  
CONECT   27   26   43                                                       
CONECT   28   29                                                            
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   29   34   36                                                  
CONECT   36   35   37                                                       
CONECT   37    1   36   38                                                  
CONECT   38   23   37   39                                                  
CONECT   39   34   38                                                       
CONECT   40   11                                                            
CONECT   41   15                                                            
CONECT   42   25                                                            
CONECT   43   27                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

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3D PDB for NP0339437 (Isopeonidin 3-rutinoside)
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SMILES for NP0339437 (Isopeonidin 3-rutinoside)
COC1=CC=C(C=C1O)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2
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INCHI for NP0339437 (Isopeonidin 3-rutinoside)
InChI=1/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-14(30)6-12(29)7-17(13)41-26(18)11-3-4-16(38-2)15(31)5-11/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31)/p+1/t10-,19+,20-,21+,22+,23-,24+,25+,27+,28+/s2
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View in JSmol
SynonymsNot Available
Chemical FormulaC28H33O15
Average Mass609.5560 Da
Monoisotopic Mass609.18140 Da
IUPAC Name5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
Traditional Name5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C=C1O)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2
InChI Identifier
InChI=1/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-14(30)6-12(29)7-17(13)41-26(18)11-3-4-16(38-2)15(31)5-11/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31)/p+1/t10-,19+,20-,21+,22+,23-,24+,25+,27+,28+/s2
InChI KeyCLKYQBTVJZYKOK-LUDZHGAYNA-O
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 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.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentAnthocyanidin-3-O-glycosides  
Alternative Parents
Substituents
  • Anthocyanidin-3-o-glycoside
    • 

  • Flavonoid-3-o-glycoside
    • 

  • 4p-methoxyflavonoid-skeleton
    • 

  • Hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 3'-hydroxyflavonoid
    • 

  • Anthocyanidin
    • 

  • Disaccharide
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • 1-benzopyran
    • 

  • Benzopyran
    • 

  • Methoxyphenol
    • 

  • Methoxybenzene
    • 

  • Anisole
    • 

  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Oxane
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Organic cation
    • 

  • 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
logP-0.61ChemAxon
pKa (Strongest Acidic)6.4ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area241.36 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity151.61 m³·mol⁻¹ChemAxon
Polarizability58.9 ųChemAxon
Number of Rings5ChemAxon
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 References