NP-MRD: Showing NP-Card for (2e)-1-{3-[(1r,5r,6s)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-3-(2,4-dihydroxyphenyl)prop-2-en-1-one (NP0234309)

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Record Information

Version

2.0

Created at

2022-09-06 16:16:14 UTC

Updated at

2022-09-06 16:16:14 UTC

NP-MRD ID

NP0234309

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-1-{3-[(1r,5r,6s)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-3-(2,4-dihydroxyphenyl)prop-2-en-1-one

Description

Kuwanon J 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. (2e)-1-{3-[(1r,5r,6s)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-3-(2,4-dihydroxyphenyl)prop-2-en-1-one is found in Morus alba, Morus australis, Morus mongolica, Sorocea bonplandii and Sorocea guilleminiana. (2e)-1-{3-[(1r,5r,6s)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-3-(2,4-dihydroxyphenyl)prop-2-en-1-one was first documented in 2012 (PMID: 23627170). Based on a literature review a small amount of articles have been published on kuwanon J (PMID: 29191050) (PMID: 31554425) (PMID: 26693852) (PMID: 25044511).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062218162D          

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M  END

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 28 71  1  0
 30 72  1  0
 31 73  1  0
 33 74  1  0
 35 75  1  0
 42 83  1  0
 43 84  1  0
 45 85  1  0
 46 86  1  0
 48 87  1  0
 50 88  1  0
M  END


  Mrv1652309062218162D          

 50 54  0  0  1  0            999 V2000
   -3.3463    1.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041    0.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2862   -0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376    0.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197   -0.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900   -1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461   -0.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951   -2.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390   -2.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778   -2.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9455   -2.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843   -2.5038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0506   -3.6402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8118   -3.9583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4679   -3.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291   -3.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -4.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8852   -3.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801   -2.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189   -2.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138   -1.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -1.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699   -0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3311   -1.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9872   -0.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484   -0.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4045   -0.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2994    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9555    0.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5382    0.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8821    0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209    0.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628   -2.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016   -2.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169   -4.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659   -6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -4.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945   -4.1403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3667   -3.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330   -2.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891   -3.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503   -2.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840   -4.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228   -4.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -5.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965   -1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353   -1.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 12  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 21 34  2  0  0  0  0
 16 34  1  0  0  0  0
 34 35  1  0  0  0  0
 15 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 14 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 41 47  1  0  0  0  0
 47 48  1  0  0  0  0
 11 49  2  0  0  0  0
  6 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234309

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=C(O)C=CC(C(=O)[C@H]2[C@@H](CC(C)=C[C@H]2C2=C(O)C=CC(C(=O)\C=C\C3=CC=C(O)C=C3O)=C2O)C2=CC=C(O)C=C2O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H38O10/c1-20(2)4-9-26-32(44)14-12-28(38(26)48)40(50)36-29(25-10-8-24(42)19-35(25)47)16-21(3)17-30(36)37-33(45)15-11-27(39(37)49)31(43)13-6-22-5-7-23(41)18-34(22)46/h4-8,10-15,17-19,29-30,36,41-42,44-49H,9,16H2,1-3H3/b13-6+/t29-,30+,36-/m0/s1

> <INCHI_KEY>
KBAPHKOHTBBCTO-SDHKVNBFSA-N

> <FORMULA>
C40H38O10

> <MOLECULAR_WEIGHT>
678.734

> <EXACT_MASS>
678.246497424

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
71.87167660196634

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-{3-[(1R,5R,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-3-(2,4-dihydroxyphenyl)prop-2-en-1-one

> <JCHEM_LOGP>
8.884605224333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.627753180182159

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.817501943884139

> <JCHEM_PKA_STRONGEST_BASIC>
-4.963191120986832

> <JCHEM_POLAR_SURFACE_AREA>
195.97999999999996

> <JCHEM_REFRACTIVITY>
193.25780000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-{3-[(1R,5R,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-3-(2,4-dihydroxyphenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.247   2.632   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.421   1.332   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.134  -0.033   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.882   1.397   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.057   0.096   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.770  -1.268   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.835  -2.715   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.059  -1.781   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.031  -4.242   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.806  -5.176   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.385  -4.582   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.765  -5.268   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.344  -4.674   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.961  -6.795   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.382  -7.389   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.607  -6.455   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.028  -7.049   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.224  -8.577   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.252  -6.115   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.056  -4.588   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.635  -3.994   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.439  -2.467   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.018  -1.873   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.664  -1.533   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.085  -2.127   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.309  -1.193   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.730  -1.787   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -11.955  -0.853   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -11.759   0.674   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -12.984   1.608   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -10.338   1.268   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.113   0.334   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.692   0.928   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.411  -4.928   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.990  -4.334   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.578  -8.916   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.353  -9.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.550 -11.377   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.933  -9.256   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.736  -7.729   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.685  -7.135   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.881  -5.607   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.302  -5.014   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.526  -5.947   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.947  -5.353   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.330  -7.475   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.909  -8.068   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.713  -9.596   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.793  -2.806   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.373  -2.213   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   49                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   49                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   40                                                  
CONECT   15   14   16   36                                                  
CONECT   16   15   17   34                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   34                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   26   33                                                  
CONECT   33   32                                                            
CONECT   34   21   16   35                                                  
CONECT   35   34                                                            
CONECT   36   15   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   14   41                                                  
CONECT   41   40   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   41   48                                                  
CONECT   48   47                                                            
CONECT   49   11    6   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₃₈O₁₀

Average Mass

678.7340 Da

Monoisotopic Mass

678.24650 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(O)C=CC(C(=O)[C@H]2[C@@H](CC(C)=C[C@H]2C2=C(O)C=CC(C(=O)\C=C\C3=CC=C(O)C=C3O)=C2O)C2=CC=C(O)C=C2O)=C1O

InChI Identifier

InChI=1S/C40H38O10/c1-20(2)4-9-26-32(44)14-12-28(38(26)48)40(50)36-29(25-10-8-24(42)19-35(25)47)16-21(3)17-30(36)37-33(45)15-11-27(39(37)49)31(43)13-6-22-5-7-23(41)18-34(22)46/h4-8,10-15,17-19,29-30,36,41-42,44-49H,9,16H2,1-3H3/b13-6+/t29-,30+,36-/m0/s1

InChI Key

KBAPHKOHTBBCTO-SDHKVNBFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Morus alba	LOTUS Database	35616633
Morus australis	LOTUS Database	35616633
Morus mongolica	LOTUS Database	35616633
Sorocea bonplandii	LOTUS Database	35616633
Sorocea guilleminiana	LOTUS Database	35616633

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
2'-hydroxychalcone
Linear 1,3-diarylpropanoid
Cinnamylphenol
Alkyl-phenylketone
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Phenylketone
Resorcinol
Styrene
Benzoyl
Aryl ketone
Aryl alkyl ketone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Enone
Vinylogous acid
Acryloyl-group
Alpha,beta-unsaturated ketone
Ketone
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00008089

Chemspider ID

10258952

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13194889

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hu X, Yu MH, Yan GR, Wang HY, Hou AJ, Lei C: Isoprenylated phenolic compounds with tyrosinase inhibition from Morus nigra. J Asian Nat Prod Res. 2018 May;20(5):488-493. doi: 10.1080/10286020.2017.1350653. Epub 2017 Nov 30. [PubMed:29191050 ]
Tao XY, Zhang DW, Chen RD, Yin YZ, Zou JH, Xie D, Yang L, Wang CM, Dai JG: [Chemical constituents from cell cultures of Morus alba]. Zhongguo Zhong Yao Za Zhi. 2012 Dec;37(24):3738-42. [PubMed:23627170 ]
Fitriani R, Happyana N, Hakim EH: Potential cytotoxic Diels-Alder type adducts from liquid medium of Morus Alba var. shalun root cultures. Nat Prod Res. 2021 Jul;35(13):2274-2278. doi: 10.1080/14786419.2019.1667353. Epub 2019 Sep 26. [PubMed:31554425 ]
Li X, Han J, Jones AX, Lei X: Chiral Boron Complex-Promoted Asymmetric Diels-Alder Cycloaddition and Its Application in Natural Product Synthesis. J Org Chem. 2016 Jan 15;81(2):458-68. doi: 10.1021/acs.joc.5b02248. Epub 2015 Dec 22. [PubMed:26693852 ]
Han J, Li X, Guan Y, Zhao W, Wulff WD, Lei X: Enantioselective biomimetic total syntheses of kuwanons I and J and brosimones A and B. Angew Chem Int Ed Engl. 2014 Aug 25;53(35):9257-61. doi: 10.1002/anie.201404499. Epub 2014 Jul 7. [PubMed:25044511 ]
LOTUS database [Link]

Showing NP-Card for (2e)-1-{3-[(1r,5r,6s)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-3-(2,4-dihydroxyphenyl)prop-2-en-1-one (NP0234309)

MOL for NP0234309 ((2e)-1-{3-[(1r,5r,6s)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-3-(2,4-dihydroxyphenyl)prop-2-en-1-one)

3D MOL for NP0234309 ((2e)-1-{3-[(1r,5r,6s)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-3-(2,4-dihydroxyphenyl)prop-2-en-1-one)

3D SDF for NP0234309 ((2e)-1-{3-[(1r,5r,6s)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-3-(2,4-dihydroxyphenyl)prop-2-en-1-one)

3D-SDF for NP0234309 ((2e)-1-{3-[(1r,5r,6s)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-3-(2,4-dihydroxyphenyl)prop-2-en-1-one)

PDB for NP0234309 ((2e)-1-{3-[(1r,5r,6s)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-3-(2,4-dihydroxyphenyl)prop-2-en-1-one)

3D PDB for NP0234309 ((2e)-1-{3-[(1r,5r,6s)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-3-(2,4-dihydroxyphenyl)prop-2-en-1-one)

SMILES for NP0234309 ((2e)-1-{3-[(1r,5r,6s)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-3-(2,4-dihydroxyphenyl)prop-2-en-1-one)

INCHI for NP0234309 ((2e)-1-{3-[(1r,5r,6s)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-3-(2,4-dihydroxyphenyl)prop-2-en-1-one)

Structure for NP0234309 ((2e)-1-{3-[(1r,5r,6s)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-3-(2,4-dihydroxyphenyl)prop-2-en-1-one)

3D Structure for NP0234309 ((2e)-1-{3-[(1r,5r,6s)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-3-(2,4-dihydroxyphenyl)prop-2-en-1-one)