NP-MRD: Showing NP-Card for Curcumin dimer 1 (NP0337605)

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Record Information

Version

2.0

Created at

2024-09-11 11:34:56 UTC

Updated at

2024-09-11 11:34:56 UTC

NP-MRD ID

NP0337605

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Curcumin dimer 1

Description

Based on a literature review very few articles have been published on Curcumin dimer 1.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262314072D          

 54 58  0  0  0  0            999 V2000
   -7.0660   -1.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9983    5.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5697    1.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9674    1.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7851    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5805    0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837    2.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0113    0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575    3.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1828    0.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4090   -0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552    3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6244   -0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0421    4.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    2.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0221   -0.7421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    3.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    2.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4529   -1.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    4.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335   -1.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  5  2  0  0  0  0
 13  6  2  0  0  0  0
 14  7  2  0  0  0  0
 15  8  2  0  0  0  0
 16  9  2  0  0  0  0
 17 11  2  0  0  0  0
 18 10  2  0  0  0  0
 24  5  1  0  0  0  0
 24  6  1  0  0  0  0
 24 19  2  0  0  0  0
 25  7  1  0  0  0  0
 25  9  1  0  0  0  0
 25 20  2  0  0  0  0
 26  8  1  0  0  0  0
 26 10  1  0  0  0  0
 26 21  2  0  0  0  0
 27 11  1  0  0  0  0
 27 22  2  0  0  0  0
 28 12  1  0  0  0  0
 28 23  2  0  0  0  0
 29 13  1  0  0  0  0
 30 14  1  0  0  0  0
 31 15  1  0  0  0  0
 32 17  1  0  0  0  0
 33 16  1  0  0  0  0
 34 23  1  0  0  0  0
 35 18  1  0  0  0  0
 36 19  1  0  0  0  0
 36 29  2  0  0  0  0
 37 20  1  0  0  0  0
 37 30  2  0  0  0  0
 38 21  1  0  0  0  0
 38 31  2  0  0  0  0
 39 22  1  0  0  0  0
 39 32  2  0  0  0  0
 40 33  1  0  0  0  0
 40 35  2  0  0  0  0
 41 34  1  0  0  0  0
 41 40  1  0  0  0  0
 42 27  1  0  0  0  0
 42 41  1  0  0  0  0
 43 28  1  0  0  0  0
 44 29  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 47 32  1  0  0  0  0
 48 33  2  0  0  0  0
 49 34  2  0  0  0  0
 50  1  1  0  0  0  0
 50 36  1  0  0  0  0
 51  2  1  0  0  0  0
 51 37  1  0  0  0  0
 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 35  1  0  0  0  0
 54 42  1  0  0  0  0
M  END


  Mrv2104 05262314072D          

 54 58  0  0  0  0            999 V2000
   -7.0660   -1.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9983    5.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5697    1.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9674    1.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7851    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5805    0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837    2.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0113    0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575    3.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3690   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    2.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0221   -0.7421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    3.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    2.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4529   -1.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    4.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335   -1.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  5  2  0  0  0  0
 13  6  2  0  0  0  0
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 18 10  2  0  0  0  0
 24  5  1  0  0  0  0
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 25  7  1  0  0  0  0
 25  9  1  0  0  0  0
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 40 35  2  0  0  0  0
 41 34  1  0  0  0  0
 41 40  1  0  0  0  0
 42 27  1  0  0  0  0
 42 41  1  0  0  0  0
 43 28  1  0  0  0  0
 44 29  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 47 32  1  0  0  0  0
 48 33  2  0  0  0  0
 49 34  2  0  0  0  0
 50  1  1  0  0  0  0
 50 36  1  0  0  0  0
 51  2  1  0  0  0  0
 51 37  1  0  0  0  0
 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 35  1  0  0  0  0
 54 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337605

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(\C=C\C(\O)=C\C(=O)C2C(OC(\C=C\C3=CC(OC)=C(O)C=C3)=C2C(=O)\C=C\C2=CC(OC)=C(O)C=C2)C2=CC(OC)=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1/C42H38O12/c1-50-36-19-24(6-13-29(36)44)5-12-28(43)23-34(49)41-40(33(48)16-9-25-7-14-30(45)37(20-25)51-2)35(18-10-26-8-15-31(46)38(21-26)52-3)54-42(41)27-11-17-32(47)39(22-27)53-4/h5-23,41-47H,1-4H3/b12-5+,16-9+,18-10+,28-23-

> <INCHI_KEY>
YOTQIACVMONCAH-QWCKBZOHNA-N

> <FORMULA>
C42H38O12

> <MOLECULAR_WEIGHT>
734.754

> <EXACT_MASS>
734.236326664

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
78.26686146805017

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4E)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-[2-(4-hydroxy-3-methoxyphenyl)-5-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydrofuran-3-yl]penta-2,4-dien-1-one

> <JCHEM_LOGP>
6.579729609666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.194233256749463

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.66465335879137

> <JCHEM_PKA_STRONGEST_BASIC>
-4.585133032376311

> <JCHEM_POLAR_SURFACE_AREA>
181.43999999999994

> <JCHEM_REFRACTIVITY>
206.93810000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-[2-(4-hydroxy-3-methoxyphenyl)-5-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydrofuran-3-yl]penta-2,4-dien-1-one

> <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  C   UNK     0     -13.190  -3.367   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.137   6.585   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.597   9.792   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.701  -4.646   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.397   2.737   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.006   2.182   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.136  10.435   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.172   4.798   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.802   8.125   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.563   5.352   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.675   0.820   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.932   2.261   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.150   1.152   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.469  11.205   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.636   5.273   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.802   6.585   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.580  -0.426   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.242   3.846   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.221   0.200   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.469   8.125   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.347   7.334   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.517  -0.748   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.323   2.815   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.541   1.706   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.136   8.895   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.027   5.828   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.143   0.659   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.788   3.291   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.830  -0.355   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.803  10.435   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.956   6.780   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.954  -1.833   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.468   5.815   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.179   3.846   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.222   3.370   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.366  -0.831   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.803   8.895   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.812   7.810   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.422  -1.993   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.714   3.370   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.238   1.905   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.108   4.798   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -14.975  -1.385   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -9.137  11.205   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.421   7.256   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -6.859  -3.078   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -1.135   6.585   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -5.499   5.352   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -12.045  -2.337   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -9.137   8.125   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.132   9.317   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -3.796  -3.400   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -1.698   1.905   0.000  0.00  0.00           O+0
CONECT    1   50                                                            
CONECT    2   51                                                            
CONECT    3   52                                                            
CONECT    4   53                                                            
CONECT    5   12   24                                                       
CONECT    6   13   24                                                       
CONECT    7   14   25                                                       
CONECT    8   15   26                                                       
CONECT    9   16   25                                                       
CONECT   10   18   26                                                       
CONECT   11   17   27                                                       
CONECT   12    5   28                                                       
CONECT   13    6   29                                                       
CONECT   14    7   30                                                       
CONECT   15    8   31                                                       
CONECT   16    9   33                                                       
CONECT   17   11   32                                                       
CONECT   18   10   35                                                       
CONECT   19   24   36                                                       
CONECT   20   25   37                                                       
CONECT   21   26   38                                                       
CONECT   22   27   39                                                       
CONECT   23   28   34                                                       
CONECT   24    5    6   19                                                  
CONECT   25    7    9   20                                                  
CONECT   26    8   10   21                                                  
CONECT   27   11   22   42                                                  
CONECT   28   12   23   43                                                  
CONECT   29   13   36   44                                                  
CONECT   30   14   37   45                                                  
CONECT   31   15   38   46                                                  
CONECT   32   17   39   47                                                  
CONECT   33   16   40   48                                                  
CONECT   34   23   41   49                                                  
CONECT   35   18   40   54                                                  
CONECT   36   19   29   50                                                  
CONECT   37   20   30   51                                                  
CONECT   38   21   31   52                                                  
CONECT   39   22   32   53                                                  
CONECT   40   33   35   41                                                  
CONECT   41   34   40   42                                                  
CONECT   42   27   41   54                                                  
CONECT   43   28                                                            
CONECT   44   29                                                            
CONECT   45   30                                                            
CONECT   46   31                                                            
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   34                                                            
CONECT   50    1   36                                                       
CONECT   51    2   37                                                       
CONECT   52    3   38                                                       
CONECT   53    4   39                                                       
CONECT   54   35   42                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₃₈O₁₂

Average Mass

734.7540 Da

Monoisotopic Mass

734.23633 Da

IUPAC Name

(2Z,4E)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-[2-(4-hydroxy-3-methoxyphenyl)-5-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydrofuran-3-yl]penta-2,4-dien-1-one

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C\C(\O)=C\C(=O)C2C(OC(\C=C\C3=CC(OC)=C(O)C=C3)=C2C(=O)\C=C\C2=CC(OC)=C(O)C=C2)C2=CC(OC)=C(O)C=C2)=C1

InChI Identifier

InChI=1/C42H38O12/c1-50-36-19-24(6-13-29(36)44)5-12-28(43)23-34(49)41-40(33(48)16-9-25-7-14-30(45)37(20-25)51-2)35(18-10-26-8-15-31(46)38(21-26)52-3)54-42(41)27-11-17-32(47)39(22-27)53-4/h5-23,41-47H,1-4H3/b12-5+,16-9+,18-10+,28-23-

InChI Key

YOTQIACVMONCAH-QWCKBZOHNA-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	6.58	ChemAxon
pKa (Strongest Acidic)	8.66	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	181.44 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	206.94 m³·mol⁻¹	ChemAxon
Polarizability	78.27 Å³	ChemAxon
Number of Rings	5	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 dimer 1 (NP0337605)

MOL for NP0337605 (Curcumin dimer 1)

3D MOL for NP0337605 (Curcumin dimer 1)

3D SDF for NP0337605 (Curcumin dimer 1)

3D-SDF for NP0337605 (Curcumin dimer 1)

PDB for NP0337605 (Curcumin dimer 1)

3D PDB for NP0337605 (Curcumin dimer 1)

SMILES for NP0337605 (Curcumin dimer 1)

INCHI for NP0337605 (Curcumin dimer 1)

Structure for NP0337605 (Curcumin dimer 1)

3D Structure for NP0337605 (Curcumin dimer 1)