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

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Record Information

Version

2.0

Created at

2024-09-11 21:51:01 UTC

Updated at

2024-09-11 21:51:01 UTC

NP-MRD ID

NP0339437

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isopeonidin 3-rutinoside

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  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
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   -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
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    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
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   -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
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    2.7553    2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9605    1.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6118    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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  9 10  1  6  0  0  0
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 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


  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
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    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
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  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

$$$$

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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Synonyms

Not Available

Chemical Formula

C₂₈H₃₃O₁₅

Average Mass

609.5560 Da

Monoisotopic Mass

609.18140 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not 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 Key

CLKYQBTVJZYKOK-LUDZHGAYNA-O

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	-0.61	ChemAxon
pKa (Strongest Acidic)	6.4	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	241.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	151.61 m³·mol⁻¹	ChemAxon
Polarizability	58.9 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

Not Available

References

General References

Not Available

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

MOL for NP0339437 (Isopeonidin 3-rutinoside)

3D MOL for NP0339437 (Isopeonidin 3-rutinoside)

3D SDF for NP0339437 (Isopeonidin 3-rutinoside)

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

PDB for NP0339437 (Isopeonidin 3-rutinoside)

3D PDB for NP0339437 (Isopeonidin 3-rutinoside)

SMILES for NP0339437 (Isopeonidin 3-rutinoside)

INCHI for NP0339437 (Isopeonidin 3-rutinoside)

Structure for NP0339437 (Isopeonidin 3-rutinoside)

3D Structure for NP0339437 (Isopeonidin 3-rutinoside)