Np mrd loader

Showing NP-Card for Curcumin dimer 3 (NP0336770)

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Record Information
Version2.0
Created at2024-09-11 07:45:21 UTC
Updated at2024-09-11 07:45:21 UTC
NP-MRD IDNP0336770
Secondary Accession NumbersNone
Natural Product Identification
Common NameCurcumin dimer 3
DescriptionCurcumin dimer 3 belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. Based on a literature review very few articles have been published on Curcumin dimer 3.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336770 (Curcumin dimer 3)


  Mrv2104 05262310172D          

 54 58  0  0  0  0            999 V2000
   -0.2954   -0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    0.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330    0.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923   -0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476    1.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476    1.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330    2.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330    3.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476    3.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622    3.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622    2.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476    4.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    3.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    3.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207    0.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    1.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    1.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3499    0.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645    0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791    0.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791   -0.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4923   -0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042   -0.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042    0.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4923    0.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9188    0.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6335    0.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9188   -0.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191   -0.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191   -1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323   -1.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442   -1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442   -0.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323   -0.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588   -1.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687   -0.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514   -1.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459   -0.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459   -1.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -1.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605   -1.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605   -2.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7751   -3.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4897   -2.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2043   -3.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2043   -3.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4897   -4.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7751   -3.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9189   -2.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9189   -4.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6335   -3.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4 41  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 32 33  2  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  2  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
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 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 52  1  0  0  0  0
 49 50  1  0  0  0  0
 49 53  1  0  0  0  0
 50 51  2  0  0  0  0
 52 54  1  0  0  0  0
M  END
Download

3D MOL for NP0336770 (Curcumin dimer 3)

Download
3D SDF for NP0336770 (Curcumin dimer 3)

  Mrv2104 05262310172D          

 54 58  0  0  0  0            999 V2000
   -0.2954   -0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    0.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330    0.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923   -0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476    1.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476    1.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330    2.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330    3.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476    3.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622    3.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622    2.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476    4.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    3.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    3.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207    0.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    1.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    1.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3499    0.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645    0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791    0.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791   -0.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4923   -0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042   -0.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042    0.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4923    0.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9188    0.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6335    0.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9188   -0.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191   -0.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191   -1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323   -1.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442   -1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442   -0.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323   -0.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588   -1.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687   -0.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514   -1.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459   -0.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459   -1.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -1.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605   -1.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605   -2.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7751   -3.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4897   -2.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2043   -3.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2043   -3.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4897   -4.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9189   -2.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9189   -4.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6335   -3.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
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  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4 41  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
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 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 32 33  2  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  2  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 52  1  0  0  0  0
 49 50  1  0  0  0  0
 49 53  1  0  0  0  0
 50 51  2  0  0  0  0
 52 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336770

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(\O)=C\C(=O)C2C(O\C(=C/C(=O)/C=C/C3=CC(OC)=C(O)C=C3)\C\2=C\C2=CC(OC)=C(O)C=C2)C2=CC=C(O)C(OC)=C2)=CC=C1O

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

> <INCHI_KEY>
HJALWSMTAVUJGY-JBZHRJFQNA-N

> <FORMULA>
C42H38O12

> <MOLECULAR_WEIGHT>
734.754

> <EXACT_MASS>
734.236326664

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
78.35402278044907

> <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-[(4E,5Z)-2-(4-hydroxy-3-methoxyphenyl)-5-[(3E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-ylidene]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-3-yl]penta-2,4-dien-1-one

> <JCHEM_LOGP>
6.427540391999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.181101901831461

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.632776288982816

> <JCHEM_PKA_STRONGEST_BASIC>
-4.585035865471321

> <JCHEM_POLAR_SURFACE_AREA>
181.43999999999997

> <JCHEM_REFRACTIVITY>
206.86299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-[(4E,5Z)-2-(4-hydroxy-3-methoxyphenyl)-5-[(3E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-ylidene]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-3-yl]penta-2,4-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336770 (Curcumin dimer 3)
Download
PDB for NP0336770 (Curcumin dimer 3)
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      -0.551  -0.464   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.949   1.023   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.488   1.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.045  -0.333   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.852  -1.308   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.822   1.875   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.822   3.414   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.488   4.184   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.488   5.723   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.822   6.493   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.156   5.723   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.156   4.184   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.822   8.032   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.154   6.493   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.180   5.723   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.385   1.793   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.719   1.023   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.385   3.332   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.053   1.793   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.053   3.332   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.386   1.023   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.720   1.793   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.054   1.023   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.054  -0.516   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.386  -1.285   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.715  -0.516   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.715   1.023   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.386   1.791   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.048   1.793   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.383   1.023   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.048  -1.285   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.782  -1.234   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.782  -2.773   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.114  -3.543   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.443  -2.773   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.443  -1.234   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.114  -0.467   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.776  -3.543   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.982  -1.234   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.069  -2.322   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.379  -1.103   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.379  -2.642   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.045  -3.412   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -5.713  -3.412   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.713  -4.951   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.047  -5.720   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.381  -4.951   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.715  -5.720   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.715  -7.262   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.381  -8.032   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.047  -7.262   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -11.049  -4.951   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -11.049  -8.032   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -12.383  -5.720   0.000  0.00  0.00           C+0
CONECT    1    2    5   32                                                  
CONECT    2    1    3   16                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5   41                                                  
CONECT    5    1    4                                                       
CONECT    6    3    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12    7   11                                                       
CONECT   13   10                                                            
CONECT   14    9   15                                                       
CONECT   15   14                                                            
CONECT   16    2   17   18                                                  
CONECT   17   16   19                                                       
CONECT   18   16                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   29                                                  
CONECT   28   23   27                                                       
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   26                                                            
CONECT   32    1   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37   39                                                  
CONECT   37   32   36                                                       
CONECT   38   35                                                            
CONECT   39   36   40                                                       
CONECT   40   39                                                            
CONECT   41    4   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   52                                                  
CONECT   49   48   50   53                                                  
CONECT   50   49   51                                                       
CONECT   51   46   50                                                       
CONECT   52   48   54                                                       
CONECT   53   49                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

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3D PDB for NP0336770 (Curcumin dimer 3)
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SMILES for NP0336770 (Curcumin dimer 3)
COC1=CC(\C=C\C(\O)=C\C(=O)C2C(O\C(=C/C(=O)/C=C/C3=CC(OC)=C(O)C=C3)\C\2=C\C2=CC(OC)=C(O)C=C2)C2=CC=C(O)C(OC)=C2)=CC=C1O
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INCHI for NP0336770 (Curcumin dimer 3)
InChI=1/C42H38O12/c1-50-37-18-24(7-13-31(37)45)5-11-28(43)22-35(49)41-30(17-26-9-15-33(47)39(20-26)52-3)36(54-42(41)27-10-16-34(48)40(21-27)53-4)23-29(44)12-6-25-8-14-32(46)38(19-25)51-2/h5-23,41-43,45-48H,1-4H3/b11-5+,12-6+,28-22-,30-17-,36-23-
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View in JSmol
SynonymsNot Available
Chemical FormulaC42H38O12
Average Mass734.7540 Da
Monoisotopic Mass734.23633 Da
IUPAC Name(2Z,4E)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-[(4E,5Z)-2-(4-hydroxy-3-methoxyphenyl)-5-[(3E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-ylidene]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-3-yl]penta-2,4-dien-1-one
Traditional Name(2Z,4E)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-[(4E,5Z)-2-(4-hydroxy-3-methoxyphenyl)-5-[(3E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-ylidene]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-3-yl]penta-2,4-dien-1-one
CAS Registry NumberNot Available
SMILES
COC1=CC(\C=C\C(\O)=C\C(=O)C2C(O\C(=C/C(=O)/C=C/C3=CC(OC)=C(O)C=C3)\C\2=C\C2=CC(OC)=C(O)C=C2)C2=CC=C(O)C(OC)=C2)=CC=C1O
InChI Identifier
InChI=1/C42H38O12/c1-50-37-18-24(7-13-31(37)45)5-11-28(43)22-35(49)41-30(17-26-9-15-33(47)39(20-26)52-3)36(54-42(41)27-10-16-34(48)40(21-27)53-4)23-29(44)12-6-25-8-14-32(46)38(19-25)51-2/h5-23,41-43,45-48H,1-4H3/b11-5+,12-6+,28-22-,30-17-,36-23-
InChI KeyHJALWSMTAVUJGY-JBZHRJFQNA-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 linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassDiarylheptanoids  
Sub ClassLinear diarylheptanoids  
Direct ParentLinear diarylheptanoids  
Alternative Parents
Substituents
  • Linear 1,7-diphenylheptane skeleton
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • Methoxyphenol
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • Styrene
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Acryloyl-group
    • 

  • Enone
    • 

  • Vinylogous ester
    • 

  • Vinylogous acid
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Tetrahydrofuran
    • 

  • Ketone
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Enol
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP6.43ChemAxon
pKa (Strongest Acidic)8.63ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area181.44 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity206.86 m³·mol⁻¹ChemAxon
Polarizability78.35 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