NP-MRD: Showing NP-Card for (2r,3r)-2-{5-[(1r,5s,6r)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one (NP0261844)

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Record Information

Version

2.0

Created at

2022-09-08 04:24:37 UTC

Updated at

2022-09-08 04:24:37 UTC

NP-MRD ID

NP0261844

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r)-2-{5-[(1r,5s,6r)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one

Description

Guangsangon H belongs to the class of organic compounds known as 3'-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 3'-position. (2r,3r)-2-{5-[(1r,5s,6r)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one is found in Morus macroura. Based on a literature review very few articles have been published on Guangsangon H.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082206242D          

 50 55  0  0  1  0            999 V2000
   -2.6873    5.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942    4.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7492    4.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4521    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590    2.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8111    3.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140    1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1550    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309082206242D          

 50 55  0  0  1  0            999 V2000
   -2.6873    5.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942    4.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463    5.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492    4.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971    3.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590    2.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8111    3.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140    1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1550    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960    0.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931    2.3539    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  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 35 46  1  0  0  0  0
 46 47  1  6  0  0  0
 34 48  2  0  0  0  0
 29 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>
NP0261844

> <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=CC=C(O)C(=C2)[C@H]2OC3=CC(O)=CC=C3C(=O)[C@@H]2O)C2=CC=C(O)C=C2O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H38O10/c1-19(2)4-8-25-31(43)13-11-27(36(25)46)37(47)35-28(14-20(3)15-29(35)24-9-6-22(41)17-33(24)45)21-5-12-32(44)30(16-21)40-39(49)38(48)26-10-7-23(42)18-34(26)50-40/h4-7,9-14,16-18,28-29,35,39-46,49H,8,15H2,1-3H3/t28-,29+,35-,39-,40+/m0/s1

> <INCHI_KEY>
FPHYDTVJYBKPCG-JCADJJPZSA-N

> <FORMULA>
C40H38O10

> <MOLECULAR_WEIGHT>
678.734

> <EXACT_MASS>
678.246497424

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
72.06410944676526

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-{5-[(1R,5S,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

> <JCHEM_LOGP>
7.3320561133333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.927286515055675

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.360199787749245

> <JCHEM_PKA_STRONGEST_BASIC>
-4.043227540452063

> <JCHEM_POLAR_SURFACE_AREA>
184.98

> <JCHEM_REFRACTIVITY>
189.10430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-{5-[(1R,5S,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.016   9.612   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.523   9.292   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.553  10.436   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.998   7.827   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.968   6.683   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.444   5.218   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.950   4.898   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.981   6.042   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -8.426   3.433   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.396   2.289   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.889   2.609   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.859   1.465   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.352   1.785   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -12.003   2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.413   4.074   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.907   4.394   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   28                                                  
CONECT   15   14   16   24                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   16   23                                                  
CONECT   23   22                                                            
CONECT   24   15   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   14   29                                                  
CONECT   29   28   30   48                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   48                                                  
CONECT   35   34   36   46                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   37   44                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   35   47                                                  
CONECT   47   46                                                            
CONECT   48   34   29                                                       
CONECT   49   11    6   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₃₈O₁₀

Average Mass

678.7340 Da

Monoisotopic Mass

678.24650 Da

IUPAC Name

(2R,3R)-2-{5-[(1R,5S,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

(2R,3R)-2-{5-[(1R,5S,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one

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=CC=C(O)C(=C2)[C@H]2OC3=CC(O)=CC=C3C(=O)[C@@H]2O)C2=CC=C(O)C=C2O)=C1O

InChI Identifier

InChI=1S/C40H38O10/c1-19(2)4-8-25-31(43)13-11-27(36(25)46)37(47)35-28(14-20(3)15-29(35)24-9-6-22(41)17-33(24)45)21-5-12-32(44)30(16-21)40-39(49)38(48)26-10-7-23(42)18-34(26)50-40/h4-7,9-14,16-18,28-29,35,39-46,49H,8,15H2,1-3H3/t28-,29+,35-,39-,40+/m0/s1

InChI Key

FPHYDTVJYBKPCG-JCADJJPZSA-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 laevigata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 3'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

3'-prenylated flavanones

Alternative Parents

Substituents

3'-prenylated flavanone
Linear 1,7-diphenylheptane skeleton
3-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavanonol
Flavanone
Alkyl-phenylketone
Chromone
1-benzopyran
Benzopyran
Chromane
Phenylketone
Resorcinol
Aryl alkyl ketone
Aryl ketone
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Secondary alcohol
Organoheterocyclic compound
Ether
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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
logP	7.33	ChemAxon
pKa (Strongest Acidic)	7.36	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	184.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	189.1 m³·mol⁻¹	ChemAxon
Polarizability	72.06 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00035836

Chemspider ID

9608754

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11433884

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r)-2-{5-[(1r,5s,6r)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one (NP0261844)

MOL for NP0261844 ((2r,3r)-2-{5-[(1r,5s,6r)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one)

3D MOL for NP0261844 ((2r,3r)-2-{5-[(1r,5s,6r)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one)

3D SDF for NP0261844 ((2r,3r)-2-{5-[(1r,5s,6r)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one)

3D-SDF for NP0261844 ((2r,3r)-2-{5-[(1r,5s,6r)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one)

PDB for NP0261844 ((2r,3r)-2-{5-[(1r,5s,6r)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one)

3D PDB for NP0261844 ((2r,3r)-2-{5-[(1r,5s,6r)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one)

SMILES for NP0261844 ((2r,3r)-2-{5-[(1r,5s,6r)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one)

INCHI for NP0261844 ((2r,3r)-2-{5-[(1r,5s,6r)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one)

Structure for NP0261844 ((2r,3r)-2-{5-[(1r,5s,6r)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one)

3D Structure for NP0261844 ((2r,3r)-2-{5-[(1r,5s,6r)-6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one)