NP-MRD: Showing NP-Card for Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] (NP0335271)

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Record Information

Version

2.0

Created at

2024-09-11 00:50:20 UTC

Updated at

2024-09-11 00:50:21 UTC

NP-MRD ID

NP0335271

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside]

Description

Based on a literature review very few articles have been published on Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside].

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262303222D          

 65 71  0  0  0  0            999 V2000
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 63 64  1  0  0  0  0
M  CHG  1  11   1
M  END


  Mrv2104 05262303222D          

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M  CHG  1  11   1
M  END
> <DATABASE_ID>
NP0335271

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OCC2OC(OCC3OC(OC4=CC5=C(O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)C(OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C(O)C2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1/C42H46O23/c1-57-26-8-16(2-5-21(26)45)3-7-30(49)58-14-28-32(51)34(53)37(56)40(63-28)60-15-29-33(52)35(54)39(65-41-36(55)31(50)24(48)13-59-41)42(64-29)62-27-12-19-22(46)10-18(43)11-25(19)61-38(27)17-4-6-20(44)23(47)9-17/h2-12,24,28-29,31-37,39-42,48,50-56H,13-15H2,1H3,(H4-,43,44,45,46,47,49)/p+1

> <INCHI_KEY>
MUQNMJSHMPEZCV-UHFFFAOYNA-O

> <FORMULA>
C42H47O23

> <MOLECULAR_WEIGHT>
919.814

> <EXACT_MASS>
919.250264194

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
90.02919547373509

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-0.012900000000003464

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.456411302860434

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.38818244818597

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858481780012897

> <JCHEM_POLAR_SURFACE_AREA>
367.0400000000001

> <JCHEM_REFRACTIVITY>
223.13340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0      -2.667  -0.385   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.667  -1.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -2.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -4.235   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -5.005   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.332  -4.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.332  -2.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -1.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.335  -2.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.335  -4.235   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -5.005   0.000  0.00  0.00           O+1
HETATM   12  O   UNK     0      -5.334  -5.005   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.667  -1.925   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667  -0.385   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.335   0.385   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.335   1.925   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   2.695   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000   4.235   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.332   5.005   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.667   4.235   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.001   5.005   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.334   4.235   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.668   5.005   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.003  -1.925   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.003  -0.385   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.335   0.385   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.670  -0.385   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.002  -8.855   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.002  -7.315   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  -6.545   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -5.005   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.002  -4.235   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.336  -5.005   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.336  -6.545   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.668  -7.315   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   7.315   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.332   6.545   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.667   7.315   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001   6.545   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.334   7.315   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.667   8.855   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.667   4.235   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.667   2.695   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.002   1.925   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.002   0.385   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.336  -0.385   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.668   0.385   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.668   1.925   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       8.003   2.695   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.335   1.925   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.670   2.695   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       5.336   2.695   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -9.335   5.005   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -8.003   4.235   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -8.003   2.695   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -6.668   1.925   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.668   0.385   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.334  -0.385   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -5.334  -1.925   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -6.668  -2.695   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -8.003  -1.925   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -8.003  -0.385   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -9.335  -2.695   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -10.670  -1.925   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -6.668  -4.235   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   31                                                  
CONECT   11    6   10                                                       
CONECT   12    4                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15   45                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   43                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   37                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   39                                                  
CONECT   22   21   23                                                       
CONECT   23   22   54                                                       
CONECT   24   25                                                            
CONECT   25   24   26   47                                                  
CONECT   26   25   27   50                                                  
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   10   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   29   33   35                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   19   36   38                                                  
CONECT   38   37   39   41                                                  
CONECT   39   21   38   40                                                  
CONECT   40   39                                                            
CONECT   41   38                                                            
CONECT   42   43                                                            
CONECT   43   16   42   44                                                  
CONECT   44   43   45   52                                                  
CONECT   45   14   44   46                                                  
CONECT   46   45   47                                                       
CONECT   47   25   46   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   26   49   51                                                  
CONECT   51   50                                                            
CONECT   52   44                                                            
CONECT   53   54                                                            
CONECT   54   23   53   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   65                                                  
CONECT   61   60   62   63                                                  
CONECT   62   57   61                                                       
CONECT   63   61   64                                                       
CONECT   64   63                                                            
CONECT   65   60                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₇O₂₃

Average Mass

919.8140 Da

Monoisotopic Mass

919.25026 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OCC2OC(OCC3OC(OC4=CC5=C(O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)C(OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C(O)C2O)=CC=C1O

InChI Identifier

InChI=1/C42H46O23/c1-57-26-8-16(2-5-21(26)45)3-7-30(49)58-14-28-32(51)34(53)37(56)40(63-28)60-15-29-33(52)35(54)39(65-41-36(55)31(50)24(48)13-59-41)42(64-29)62-27-12-19-22(46)10-18(43)11-25(19)61-38(27)17-4-6-20(44)23(47)9-17/h2-12,24,28-29,31-37,39-42,48,50-56H,13-15H2,1H3,(H4-,43,44,45,46,47,49)/p+1

InChI Key

MUQNMJSHMPEZCV-UHFFFAOYNA-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	-0.013	ChemAxon
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	367.04 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	223.13 m³·mol⁻¹	ChemAxon
Polarizability	90.03 Å³	ChemAxon
Number of Rings	7	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

Not Available

Showing NP-Card for Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] (NP0335271)

MOL for NP0335271 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

3D MOL for NP0335271 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

3D SDF for NP0335271 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

3D-SDF for NP0335271 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

PDB for NP0335271 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

3D PDB for NP0335271 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

SMILES for NP0335271 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

INCHI for NP0335271 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

Structure for NP0335271 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])

3D Structure for NP0335271 (Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside])