NP-MRD: Showing NP-Card for curcumin 4',4''-O-β-D-digentiobioside (NP0339724)

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Record Information

Version

2.0

Created at

2024-09-11 23:14:42 UTC

Updated at

2024-09-11 23:14:42 UTC

NP-MRD ID

NP0339724

Secondary Accession Numbers

None

Natural Product Identification

Common Name

curcumin 4',4''-O-β-D-digentiobioside

Description

Based on a literature review very few articles have been published on curcumin 4',4''-O-β-D-digentiobioside.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272301462D          

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M  END


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 52 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 61 66  1  0  0  0  0
 66 67  1  0  0  0  0
 65 68  1  0  0  0  0
 64 69  1  0  0  0  0
 63 70  1  0  0  0  0
 70 71  1  0  0  0  0
  3 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339724

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(O)=CC(=O)C=CC2=CC(OC)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C=C2)=CC=C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C45H60O26/c1-62-24-11-18(5-9-22(24)66-44-40(60)36(56)32(52)28(70-44)16-64-42-38(58)34(54)30(50)26(14-46)68-42)3-7-20(48)13-21(49)8-4-19-6-10-23(25(12-19)63-2)67-45-41(61)37(57)33(53)29(71-45)17-65-43-39(59)35(55)31(51)27(15-47)69-43/h3-13,26-48,50-61H,14-17H2,1-2H3

> <INCHI_KEY>
QQCCVSOGYVAKGY-UHFFFAOYNA-N

> <FORMULA>
C45H60O26

> <MOLECULAR_WEIGHT>
1016.949

> <EXACT_MASS>
1016.337282052

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
101.35701413778925

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-1,7-bis(3-methoxy-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)hepta-1,4,6-trien-3-one

> <JCHEM_LOGP>
-4.318768121333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.693098893913108

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.897463080747036

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721304944

> <JCHEM_POLAR_SURFACE_AREA>
412.8200000000001

> <JCHEM_REFRACTIVITY>
235.2417000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-1,7-bis(3-methoxy-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)hepta-1,4,6-trien-3-one

> <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  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.000   9.240   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0     -14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -14.670 -14.630   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -9.336 -16.170   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   45                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   44                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   42                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   41                                                  
CONECT   22   21   23   40                                                  
CONECT   23   22   24   39                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   38                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   31                                                            
CONECT   37   30                                                            
CONECT   38   29                                                            
CONECT   39   23                                                            
CONECT   40   22                                                            
CONECT   41   21                                                            
CONECT   42   15   43                                                       
CONECT   43   42                                                            
CONECT   44   10                                                            
CONECT   45    8                                                            
CONECT   46    5   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49    3                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   59                                                  
CONECT   53   52   54   58                                                  
CONECT   54   53   55   57                                                  
CONECT   55   54   50   56                                                  
CONECT   56   55                                                            
CONECT   57   54                                                            
CONECT   58   53                                                            
CONECT   59   52   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   70                                                  
CONECT   64   63   65   69                                                  
CONECT   65   64   66   68                                                  
CONECT   66   65   61   67                                                  
CONECT   67   66                                                            
CONECT   68   65                                                            
CONECT   69   64                                                            
CONECT   70   63   71                                                       
CONECT   71   70                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  152    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₆₀O₂₆

Average Mass

1016.9490 Da

Monoisotopic Mass

1016.33728 Da

IUPAC Name

5-hydroxy-1,7-bis(3-methoxy-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)hepta-1,4,6-trien-3-one

Traditional Name

5-hydroxy-1,7-bis(3-methoxy-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)hepta-1,4,6-trien-3-one

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(O)=CC(=O)C=CC2=CC(OC)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C=C2)=CC=C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1/C45H60O26/c1-62-24-11-18(5-9-22(24)66-44-40(60)36(56)32(52)28(70-44)16-64-42-38(58)34(54)30(50)26(14-46)68-42)3-7-20(48)13-21(49)8-4-19-6-10-23(25(12-19)63-2)67-45-41(61)37(57)33(53)29(71-45)17-65-43-39(59)35(55)31(51)27(15-47)69-43/h3-13,26-48,50-61H,14-17H2,1-2H3

InChI Key

QQCCVSOGYVAKGY-UHFFFAOYNA-N

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	-4.3	ChemAxon
pKa (Strongest Acidic)	8.9	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	412.82 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	235.24 m³·mol⁻¹	ChemAxon
Polarizability	101.36 Å³	ChemAxon
Number of Rings	6	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 curcumin 4',4''-O-β-D-digentiobioside (NP0339724)

MOL for NP0339724 (curcumin 4',4''-O-β-D-digentiobioside)

3D MOL for NP0339724 (curcumin 4',4''-O-β-D-digentiobioside)

3D SDF for NP0339724 (curcumin 4',4''-O-β-D-digentiobioside)

3D-SDF for NP0339724 (curcumin 4',4''-O-β-D-digentiobioside)

PDB for NP0339724 (curcumin 4',4''-O-β-D-digentiobioside)

3D PDB for NP0339724 (curcumin 4',4''-O-β-D-digentiobioside)

SMILES for NP0339724 (curcumin 4',4''-O-β-D-digentiobioside)

INCHI for NP0339724 (curcumin 4',4''-O-β-D-digentiobioside)

Structure for NP0339724 (curcumin 4',4''-O-β-D-digentiobioside)

3D Structure for NP0339724 (curcumin 4',4''-O-β-D-digentiobioside)