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Showing NP-Card for Delphinidin 3-rutinoside 5-glucoside (NP0048979)

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Record Information
Version2.0
Created at2022-03-17 21:05:13 UTC
Updated at2022-03-17 21:05:13 UTC
NP-MRD IDNP0048979
Secondary Accession NumbersNone
Natural Product Identification
Common NameDelphinidin 3-rutinoside 5-glucoside
Description Delphinidin 3-rutinoside 5-glucoside is found in Consolida orientalis , Eustoma grandiflorum, Petunia reitzii and Vicia villosa .
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048979 (Delphinidin 3-rutinoside 5-glucoside)


  Mrv0541 02241217332D          

 54 59  0  0  0  0            999 V2000
    1.0712   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5012    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6435    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9299    4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 51 54  1  0  0  0  0
 52 53  1  0  0  0  0
M  CHG  1  36   1
M  END
Download

3D MOL for NP0048979 (Delphinidin 3-rutinoside 5-glucoside)

Download
3D SDF for NP0048979 (Delphinidin 3-rutinoside 5-glucoside)

  Mrv0541 02241217332D          

 54 59  0  0  0  0            999 V2000
    1.0712   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9299    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3585    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  36   1
M  END
> <DATABASE_ID>
NP0048979

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OCC2OC(OC3=CC4=C(OC5OC(CO)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O21/c1-9-20(38)24(42)27(45)31(49-9)48-8-19-23(41)26(44)29(47)33(54-19)52-17-6-12-15(50-30(17)10-2-13(36)21(39)14(37)3-10)4-11(35)5-16(12)51-32-28(46)25(43)22(40)18(7-34)53-32/h2-6,9,18-20,22-29,31-34,38,40-47H,7-8H2,1H3,(H3-,35,36,37,39)/p+1

> <INCHI_KEY>
BMDKCVRDDZIEMR-UHFFFAOYSA-O

> <FORMULA>
C33H41O21

> <MOLECULAR_WEIGHT>
773.666

> <EXACT_MASS>
773.214033374

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
73.94450041244124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-3.591800000000001

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.582554916882625

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.612642414236486

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678957597563917

> <JCHEM_POLAR_SURFACE_AREA>
351.74000000000007

> <JCHEM_REFRACTIVITY>
181.2524

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048979 (Delphinidin 3-rutinoside 5-glucoside)
Download
PDB for NP0048979 (Delphinidin 3-rutinoside 5-glucoside)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       2.000  -1.925   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.000  -0.385   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.334   0.385   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.334   1.925   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.669   2.695   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.669   4.235   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.001   5.005   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.336   4.235   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.668   5.005   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.003   4.235   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.667  -0.385   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.667   0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.667   1.925   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.000   2.695   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.000   4.235   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.669   7.315   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.001   6.545   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.336   7.315   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.668   6.545   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.003   7.315   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.667   2.695   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.336   8.855   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.334  -8.855   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.334  -7.315   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.000  -6.545   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.000  -5.005   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.334  -4.235   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.669  -5.005   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.001  -4.235   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.669  -6.545   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.001  -7.315   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.001  -5.005   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.669  -4.235   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.334  -5.005   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.002  -4.235   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.667  -5.005   0.000  0.00  0.00           O+1
HETATM   37  C   UNK     0       0.667  -4.235   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.667  -2.695   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.667  -1.925   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.002  -2.695   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.334  -1.925   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.669  -2.695   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.334  -0.385   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.669   0.385   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.001  -0.385   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -7.336   0.385   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.670  -0.385   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -10.003   0.385   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -3.334   2.695   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.669   1.925   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.001   2.695   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.336   1.925   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -8.670   2.695   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -6.001   4.235   0.000  0.00  0.00           O+0
CONECT    1    2   38                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12    2   11   13                                                  
CONECT   13   12   14   21                                                  
CONECT   14    4   13   15                                                  
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17    7   16   18                                                  
CONECT   18   17   19   22                                                  
CONECT   19    9   18   20                                                  
CONECT   20   19                                                            
CONECT   21   13                                                            
CONECT   22   18                                                            
CONECT   23   24                                                            
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   37                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   24   28   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   32   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   26   36   38                                                  
CONECT   38    1   37   39                                                  
CONECT   39   38   40                                                       
CONECT   40   35   39   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   33   41                                                       
CONECT   43   41   44                                                       
CONECT   44   43   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   50                                                            
CONECT   50   44   49   51                                                  
CONECT   51   50   52   54                                                  
CONECT   52   46   51   53                                                  
CONECT   53   52                                                            
CONECT   54   51                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

Download
3D PDB for NP0048979 (Delphinidin 3-rutinoside 5-glucoside)
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SMILES for NP0048979 (Delphinidin 3-rutinoside 5-glucoside)
CC1OC(OCC2OC(OC3=CC4=C(OC5OC(CO)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O
Download
INCHI for NP0048979 (Delphinidin 3-rutinoside 5-glucoside)
InChI=1S/C33H40O21/c1-9-20(38)24(42)27(45)31(49-9)48-8-19-23(41)26(44)29(47)33(54-19)52-17-6-12-15(50-30(17)10-2-13(36)21(39)14(37)3-10)4-11(35)5-16(12)51-32-28(46)25(43)22(40)18(7-34)53-32/h2-6,9,18-20,22-29,31-34,38,40-47H,7-8H2,1H3,(H3-,35,36,37,39)/p+1
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View in JSmol
SynonymsNot Available
Chemical FormulaC33H41O21
Average Mass773.6660 Da
Monoisotopic Mass773.21403 Da
IUPAC Name7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium
Traditional Name7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium
CAS Registry Number29837-24-9
SMILES
CC1OC(OCC2OC(OC3=CC4=C(OC5OC(CO)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C33H40O21/c1-9-20(38)24(42)27(45)31(49-9)48-8-19-23(41)26(44)29(47)33(54-19)52-17-6-12-15(50-30(17)10-2-13(36)21(39)14(37)3-10)4-11(35)5-16(12)51-32-28(46)25(43)22(40)18(7-34)53-32/h2-6,9,18-20,22-29,31-34,38,40-47H,7-8H2,1H3,(H3-,35,36,37,39)/p+1
InChI KeyBMDKCVRDDZIEMR-UHFFFAOYSA-O
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Consolida orientalisPlant
Eustoma grandiflorumPlant
Petunia reitziiPlant
Solanum melongenaFooDB
Vicia villosaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentAnthocyanidin-5-O-glycosides  
Alternative Parents
Substituents
  • Anthocyanidin-3-o-glycoside
    • 

  • Anthocyanidin-5-o-glycoside
    • 

  • Flavonoid-3-o-glycoside
    • 

  • 7-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 3'-hydroxyflavonoid
    • 

  • Hydroxyflavonoid
    • 

  • Anthocyanidin
    • 

  • Phenolic glycoside
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Benzenetriol
    • 

  • Pyrogallol derivative
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Oxane
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Primary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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-0.3ALOGPS
logP-3.6ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)6.61ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area351.74 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity181.25 m³·mol⁻¹ChemAxon
Polarizability73.94 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017196  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74977036  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available