NP-MRD: Showing NP-Card for gentiodelphin (NP0339588)

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Record Information

Version

2.0

Created at

2024-09-11 22:35:32 UTC

Updated at

2024-09-11 22:35:33 UTC

NP-MRD ID

NP0339588

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gentiodelphin

Description

Gentiodelphin belongs to the class of organic compounds known as anthocyanidin 5-o-6-p-coumaroyl glycosides. These are anthocyanidin 5-O-glycosides where the carbohydrate moiety is esterified at the C6 position 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. gentiodelphin was first documented in 2008 (PMID: 18974195). Based on a literature review a significant number of articles have been published on gentiodelphin (PMID: 32762648) (PMID: 32745925) (PMID: 31676875) (PMID: 19758726) (PMID: 18375606).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272301072D          

 79 86  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 12 33  1  0  0  0  0
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  5 74  1  0  0  0  0
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 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
  3 78  1  0  0  0  0
 78 79  1  0  0  0  0
M  CHG  1  40   1
M  END


  Mrv2104 05272301072D          

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   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 17  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 21 28  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  0  0  0  0
 10 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
  9 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
  7 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 57 55  1  4  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
 59 66  1  0  0  0  0
 52 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 50 71  1  0  0  0  0
 71 72  1  0  0  0  0
 48 73  2  0  0  0  0
 42 73  1  0  0  0  0
  5 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
  3 78  1  0  0  0  0
 78 79  1  0  0  0  0
M  CHG  1  40   1
M  END
> <DATABASE_ID>
NP0339588

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=CC3=C(OC4OC(COC(=O)C=CC5=CC=C(O)C(O)=C5)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(OC3OC(COC(=O)C=CC4=CC=C(O)C(O)=C4)C(O)C(O)C3O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C51H52O28/c52-16-33-39(62)42(65)45(68)51(77-33)76-32-15-23-29(13-22(53)14-30(23)74-49-46(69)43(66)40(63)34(78-49)17-71-36(59)7-3-19-1-5-24(54)26(56)9-19)73-48(32)21-11-28(58)38(61)31(12-21)75-50-47(70)44(67)41(64)35(79-50)18-72-37(60)8-4-20-2-6-25(55)27(57)10-20/h1-15,33-35,39-47,49-52,62-70H,16-18H2,(H6-,53,54,55,56,57,58,59,60,61)/p+1

> <INCHI_KEY>
CMHKKALEZOJWDP-UHFFFAOYNA-O

> <FORMULA>
C51H53O28

> <MOLECULAR_WEIGHT>
1113.956

> <EXACT_MASS>
1113.271787487

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
107.73467047647598

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[6-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3-{[6-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyphenyl)-7-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_LOGP>
1.0345999999999984

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.234440219529956

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.658704506193083

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9543069126996024

> <JCHEM_POLAR_SURFACE_AREA>
465.03000000000014

> <JCHEM_REFRACTIVITY>
269.5862

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-{[6-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3-{[6-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyphenyl)-7-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)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       2.667   6.160   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.004  13.860   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.004  10.780   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+1
HETATM   41  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      -0.000   6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   78                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   74                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   41                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   39                                                  
CONECT   10    9   11   35                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   33                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   29                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   21                                                       
CONECT   29   14   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   12   34                                                  
CONECT   34   33                                                            
CONECT   35   10   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38    9   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40    7   42                                                  
CONECT   42   41   43   73                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   73                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   71                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   67                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   66                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   59                                                       
CONECT   67   52   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   50   72                                                  
CONECT   72   71                                                            
CONECT   73   48   42                                                       
CONECT   74    5   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76    3   79                                                  
CONECT   79   78                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  172    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₁H₅₃O₂₈

Average Mass

1113.9560 Da

Monoisotopic Mass

1113.27179 Da

IUPAC Name

5-{[6-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3-{[6-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyphenyl)-7-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC3=C(OC4OC(COC(=O)C=CC5=CC=C(O)C(O)=C5)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(OC3OC(COC(=O)C=CC4=CC=C(O)C(O)=C4)C(O)C(O)C3O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1/C51H52O28/c52-16-33-39(62)42(65)45(68)51(77-33)76-32-15-23-29(13-22(53)14-30(23)74-49-46(69)43(66)40(63)34(78-49)17-71-36(59)7-3-19-1-5-24(54)26(56)9-19)73-48(32)21-11-28(58)38(61)31(12-21)75-50-47(70)44(67)41(64)35(79-50)18-72-37(60)8-4-20-2-6-25(55)27(57)10-20/h1-15,33-35,39-47,49-52,62-70H,16-18H2,(H6-,53,54,55,56,57,58,59,60,61)/p+1

InChI Key

CMHKKALEZOJWDP-UHFFFAOYNA-O

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as anthocyanidin 5-o-6-p-coumaroyl glycosides. These are anthocyanidin 5-O-glycosides where the carbohydrate moiety is esterified at the C6 position 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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin 5-O-6-p-coumaroyl glycosides

Alternative Parents

Substituents

Flavonoid 3p-o-6-p-coumaroyl-glycoside
Anthocyanidin 5-o-6-p-coumaroyl-glycoside
Anthocyanidin 3p-o-6-p-coumaroyl-glycoside
Anthocyanin
Anthocyanidin-3p-o-glycoside
Anthocyanidin-5-o-glycoside
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
Hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Phenol ether
Phenoxy compound
Styrene
Catechol
1-hydroxy-4-unsubstituted benzenoid
Phenol
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Oxane
Monosaccharide
Heteroaromatic compound
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Acetal
Polyol
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organooxygen compound
Organic oxide
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
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	1.03	ChemAxon
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	465.03 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	269.59 m³·mol⁻¹	ChemAxon
Polarizability	107.73 Å³	ChemAxon
Number of Rings	8	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

Not Available

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tasaki K, Yoshida M, Nakajima M, Higuchi A, Watanabe A, Nishihara M: Molecular characterization of an anthocyanin-related glutathione S-transferase gene in Japanese gentian with the CRISPR/Cas9 system. BMC Plant Biol. 2020 Aug 6;20(1):370. doi: 10.1186/s12870-020-02565-3. [PubMed:32762648 ]
Khalifa I, Nawaz A, Sobhy R, Althwab SA, Barakat H: Polyacylated anthocyanins constructively network with catalytic dyad residues of 3CL(pro) of 2019-nCoV than monomeric anthocyanins: A structural-relationship activity study with 10 anthocyanins using in-silico approaches. J Mol Graph Model. 2020 Nov;100:107690. doi: 10.1016/j.jmgm.2020.107690. Epub 2020 Jul 24. [PubMed:32745925 ]
Tasaki K, Higuchi A, Watanabe A, Sasaki N, Nishihara M: Effects of knocking out three anthocyanin modification genes on the blue pigmentation of gentian flowers. Sci Rep. 2019 Nov 1;9(1):15831. doi: 10.1038/s41598-019-51808-3. [PubMed:31676875 ]
Nakatsuka T, Mishiba K, Kubota A, Abe Y, Yamamura S, Nakamura N, Tanaka Y, Nishihara M: Genetic engineering of novel flower colour by suppression of anthocyanin modification genes in gentian. J Plant Physiol. 2010 Feb 15;167(3):231-7. doi: 10.1016/j.jplph.2009.08.007. Epub 2009 Sep 15. [PubMed:19758726 ]
Nakatsuka T, Haruta KS, Pitaksutheepong C, Abe Y, Kakizaki Y, Yamamoto K, Shimada N, Yamamura S, Nishihara M: Identification and characterization of R2R3-MYB and bHLH transcription factors regulating anthocyanin biosynthesis in gentian flowers. Plant Cell Physiol. 2008 Dec;49(12):1818-29. doi: 10.1093/pcp/pcn163. Epub 2008 Oct 30. [PubMed:18974195 ]
Nakatsuka T, Sato K, Takahashi H, Yamamura S, Nishihara M: Cloning and characterization of the UDP-glucose:anthocyanin 5-O-glucosyltransferase gene from blue-flowered gentian. J Exp Bot. 2008;59(6):1241-52. doi: 10.1093/jxb/ern031. Epub 2008 Mar 28. [PubMed:18375606 ]

Showing NP-Card for gentiodelphin (NP0339588)

MOL for NP0339588 (gentiodelphin)

3D MOL for NP0339588 (gentiodelphin)

3D SDF for NP0339588 (gentiodelphin)

3D-SDF for NP0339588 (gentiodelphin)

PDB for NP0339588 (gentiodelphin)

3D PDB for NP0339588 (gentiodelphin)

SMILES for NP0339588 (gentiodelphin)

INCHI for NP0339588 (gentiodelphin)

Structure for NP0339588 (gentiodelphin)

3D Structure for NP0339588 (gentiodelphin)