Np mrd loader

Showing NP-Card for Curcumin dimer 2 (NP0338265)

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Record Information
Version2.0
Created at2024-09-11 14:39:05 UTC
Updated at2024-09-11 14:39:05 UTC
NP-MRD IDNP0338265
Secondary Accession NumbersNone
Natural Product Identification
Common NameCurcumin dimer 2
DescriptionCurcumin dimer 2 belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group. Based on a literature review very few articles have been published on Curcumin dimer 2.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338265 (Curcumin dimer 2)


  Mrv2104 05262317112D          

 54 58  0  0  0  0            999 V2000
    9.2148    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687   -2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957   -2.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -4.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -1.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449   -4.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547   -3.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -3.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -4.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 52  3  1  0  0  0  0
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 53  4  1  0  0  0  0
 53 39  1  0  0  0  0
 54 41  1  0  0  0  0
 54 42  1  0  0  0  0
M  END
Download

3D MOL for NP0338265 (Curcumin dimer 2)

Download
3D SDF for NP0338265 (Curcumin dimer 2)

  Mrv2104 05262317112D          

 54 58  0  0  0  0            999 V2000
    9.2148    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687   -2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0714    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6424    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1068   -3.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 52  3  1  0  0  0  0
 52 38  1  0  0  0  0
 53  4  1  0  0  0  0
 53 39  1  0  0  0  0
 54 41  1  0  0  0  0
 54 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338265

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)\C=C(/O)\C=C\C2=CC(OC)=C(O)C=C2)=CC2=C1OC(C2C(=O)\C=C(/O)\C=C\C1=CC(OC)=C(O)C=C1)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C42H38O12/c1-50-36-18-24(8-14-32(36)46)5-11-28(43)22-29(44)13-7-26-17-31-40(35(49)23-30(45)12-6-25-9-15-33(47)37(19-25)51-2)41(54-42(31)39(20-26)53-4)27-10-16-34(48)38(21-27)52-3/h5-23,40-41,43,45-48H,1-4H3/b11-5+,12-6+,13-7+,28-22-,30-23-

> <INCHI_KEY>
WMWGFPUXLILEPL-IFZVDEKFNA-N

> <FORMULA>
C42H38O12

> <MOLECULAR_WEIGHT>
734.754

> <EXACT_MASS>
734.236326664

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
78.60671721409716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E,4Z,6E)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-[2-(4-hydroxy-3-methoxyphenyl)-3-[(2Z,4E)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]hepta-1,4,6-trien-3-one

> <JCHEM_LOGP>
6.730667176333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.011786422359743

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.508129784546906

> <JCHEM_PKA_STRONGEST_BASIC>
-4.592799992798152

> <JCHEM_POLAR_SURFACE_AREA>
181.43999999999997

> <JCHEM_REFRACTIVITY>
207.35330000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1E,4Z,6E)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-[2-(4-hydroxy-3-methoxyphenyl)-3-[(2Z,4E)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]hepta-1,4,6-trien-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338265 (Curcumin dimer 2)
Download
PDB for NP0338265 (Curcumin dimer 2)
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  C   UNK     0      17.201   6.693   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.915  -5.270   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.023   6.844   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.864   6.693   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.200   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.365  -5.086   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.867   1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.920  -7.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.866   2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.841  -3.621   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.201   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.950  -8.839   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.533   3.613   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.902  -5.910   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.483   4.176   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.199   2.073   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.287  -1.012   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.533   2.073   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.396  -6.230   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.532   1.303   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.865   1.303   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.189  -2.477   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.201   3.613   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.457  -8.519   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.793   2.843   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.867   4.383   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.933  -7.055   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.023   4.176   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.532  -0.237   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       7.865  -0.237   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.695  -2.797   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      18.535   4.383   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.487  -9.664   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -7.333   2.843   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.250  -0.188   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      15.867   5.923   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.439  -6.734   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -5.793   5.510   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
CONECT    1   50                                                            
CONECT    2   51                                                            
CONECT    3   52                                                            
CONECT    4   53                                                            
CONECT    5   11   24                                                       
CONECT    6   12   25                                                       
CONECT    7   13   26                                                       
CONECT    8   14   24                                                       
CONECT    9   15   25                                                       
CONECT   10   16   27                                                       
CONECT   11    5   28                                                       
CONECT   12    6   30                                                       
CONECT   13    7   29                                                       
CONECT   14    8   32                                                       
CONECT   15    9   33                                                       
CONECT   16   10   34                                                       
CONECT   17   26   31                                                       
CONECT   18   24   36                                                       
CONECT   19   25   37                                                       
CONECT   20   26   39                                                       
CONECT   21   27   38                                                       
CONECT   22   28   29                                                       
CONECT   23   30   35                                                       
CONECT   24    5    8   18                                                  
CONECT   25    6    9   19                                                  
CONECT   26    7   17   20                                                  
CONECT   27   10   21   41                                                  
CONECT   28   11   22   43                                                  
CONECT   29   13   22   44                                                  
CONECT   30   12   23   45                                                  
CONECT   31   17   40   42                                                  
CONECT   32   14   36   46                                                  
CONECT   33   15   37   47                                                  
CONECT   34   16   38   48                                                  
CONECT   35   23   40   49                                                  
CONECT   36   18   32   50                                                  
CONECT   37   19   33   51                                                  
CONECT   38   21   34   52                                                  
CONECT   39   20   42   53                                                  
CONECT   40   31   35   41                                                  
CONECT   41   27   40   54                                                  
CONECT   42   31   39   54                                                  
CONECT   43   28                                                            
CONECT   44   29                                                            
CONECT   45   30                                                            
CONECT   46   32                                                            
CONECT   47   33                                                            
CONECT   48   34                                                            
CONECT   49   35                                                            
CONECT   50    1   36                                                       
CONECT   51    2   37                                                       
CONECT   52    3   38                                                       
CONECT   53    4   39                                                       
CONECT   54   41   42                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

Download
3D PDB for NP0338265 (Curcumin dimer 2)
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SMILES for NP0338265 (Curcumin dimer 2)
COC1=CC(\C=C\C(=O)\C=C(/O)\C=C\C2=CC(OC)=C(O)C=C2)=CC2=C1OC(C2C(=O)\C=C(/O)\C=C\C1=CC(OC)=C(O)C=C1)C1=CC(OC)=C(O)C=C1
Download
INCHI for NP0338265 (Curcumin dimer 2)
InChI=1/C42H38O12/c1-50-36-18-24(8-14-32(36)46)5-11-28(43)22-29(44)13-7-26-17-31-40(35(49)23-30(45)12-6-25-9-15-33(47)37(19-25)51-2)41(54-42(31)39(20-26)53-4)27-10-16-34(48)38(21-27)52-3/h5-23,40-41,43,45-48H,1-4H3/b11-5+,12-6+,13-7+,28-22-,30-23-
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View in JSmol
SynonymsNot Available
Chemical FormulaC42H38O12
Average Mass734.7540 Da
Monoisotopic Mass734.23633 Da
IUPAC Name(1E,4Z,6E)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-[2-(4-hydroxy-3-methoxyphenyl)-3-[(2Z,4E)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]hepta-1,4,6-trien-3-one
Traditional Name(1E,4Z,6E)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-[2-(4-hydroxy-3-methoxyphenyl)-3-[(2Z,4E)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]hepta-1,4,6-trien-3-one
CAS Registry NumberNot Available
SMILES
COC1=CC(\C=C\C(=O)\C=C(/O)\C=C\C2=CC(OC)=C(O)C=C2)=CC2=C1OC(C2C(=O)\C=C(/O)\C=C\C1=CC(OC)=C(O)C=C1)C1=CC(OC)=C(O)C=C1
InChI Identifier
InChI=1/C42H38O12/c1-50-36-18-24(8-14-32(36)46)5-11-28(43)22-29(44)13-7-26-17-31-40(35(49)23-30(45)12-6-25-9-15-33(47)37(19-25)51-2)41(54-42(31)39(20-26)53-4)27-10-16-34(48)38(21-27)52-3/h5-23,40-41,43,45-48H,1-4H3/b11-5+,12-6+,13-7+,28-22-,30-23-
InChI KeyWMWGFPUXLILEPL-IFZVDEKFNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassDiarylheptanoids  
Sub ClassLinear diarylheptanoids  
Direct ParentCurcuminoids  
Alternative Parents
Substituents
  • Curcumin
    • 

  • 2-arylbenzofuran flavonoid
    • 

  • Neolignan skeleton
    • 

  • Methoxyphenol
    • 

  • Benzofuran
    • 

  • Coumaran
    • 

  • Anisole
    • 

  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • Styrene
    • 

  • Methoxybenzene
    • 

  • Alkyl aryl ether
    • 

  • Phenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Vinylogous acid
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Acryloyl-group
    • 

  • Enone
    • 

  • Ketone
    • 

  • Ether
    • 

  • Oxacycle
    • 

  • Enol
    • 

  • Organoheterocyclic compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • 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
logP6.73ChemAxon
pKa (Strongest Acidic)8.51ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area181.44 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity207.35 m³·mol⁻¹ChemAxon
Polarizability78.61 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References