NP-MRD: Showing NP-Card for (2s,3r)-2-{5-[(1r,5s,6r)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one (NP0293871)

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Record Information

Version

2.0

Created at

2022-09-10 02:07:27 UTC

Updated at

2022-09-10 02:07:27 UTC

NP-MRD ID

NP0293871

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(2S,3R)-2-{5-[(1R,5S,6R)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethyl-2H-chromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one 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. (2s,3r)-2-{5-[(1r,5s,6r)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-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 (2S,3R)-2-{5-[(1R,5S,6R)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethyl-2H-chromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102204072D          

 50 56  0  0  1  0            999 V2000
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  2 50  1  0  0  0  0
M  END

     RDKit          3D

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 23 65  1  0
M  END


  Mrv1652309102204072D          

 50 56  0  0  1  0            999 V2000
   -5.1441   -0.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3372   -0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0822    0.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753    0.5614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0203    1.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174    2.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104    2.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555    3.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9584    2.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514    2.4737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5994    1.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    2.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596    1.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    1.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186    0.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    2.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0895    3.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654    4.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965    3.2583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4485    3.8714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134    1.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232   -0.0517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0088    0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088    1.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943   -0.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943   -0.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5798   -1.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -0.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -0.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5798    0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5798    1.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491    0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -0.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -0.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761   -0.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458   -1.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491   -1.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782   -0.8363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4261   -1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192   -1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671   -1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221   -2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -3.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290   -2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6811   -2.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880   -2.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7851   -1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  1  0  0  0
 10 24  2  0  0  0  0
  5 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 31 40  1  0  0  0  0
 25 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 48  1  0  0  0  0
 48 49  1  0  0  0  0
 41 50  1  0  0  0  0
  2 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293871

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C[C@H]([C@@H]([C@H](C1)C1=CC=C(O)C=C1O)C(=O)C1=CC=C2OC(C)(C)C=CC2=C1O)C1=CC=C(O)C(=C1)[C@@H]1OC2=CC(O)=CC=C2C(=O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H36O10/c1-19-14-27(20-4-10-30(43)29(16-20)39-38(48)37(47)24-8-6-22(42)18-33(24)49-39)34(28(15-19)23-7-5-21(41)17-31(23)44)36(46)26-9-11-32-25(35(26)45)12-13-40(2,3)50-32/h4-14,16-18,27-28,34,38-39,41-45,48H,15H2,1-3H3/t27-,28+,34-,38-,39-/m0/s1

> <INCHI_KEY>
HNNIXYTUWPZPLH-VTUJKVCISA-N

> <FORMULA>
C40H36O10

> <MOLECULAR_WEIGHT>
676.718

> <EXACT_MASS>
676.230847359

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
69.98511399883799

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
6.807677837666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.595819339986436

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.639902321313112

> <JCHEM_PKA_STRONGEST_BASIC>
-4.043227540452265

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
187.27399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.602  -1.057   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.096  -0.737   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.620   0.728   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.114   1.048   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.638   2.513   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668   3.657   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.193   5.122   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.686   5.442   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.210   6.906   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.656   4.297   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.149   4.618   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.119   3.473   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.387   3.793   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.418   2.649   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.924   2.969   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.955   1.825   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.400   4.434   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.370   5.578   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.863   5.258   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.167   6.402   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.309   7.867   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.673   6.082   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.704   7.227   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.132   2.833   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.083  -0.096   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.750   0.674   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.750   2.214   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.416  -0.096   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.416  -1.636   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.082  -2.406   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.251  -1.636   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.251  -0.096   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.082   0.674   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.082   2.214   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.585   0.674   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.919  -0.096   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.919  -1.636   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.435  -1.369   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.445  -3.084   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.585  -2.406   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.559  -1.561   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.529  -2.706   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.022  -2.385   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.992  -3.530   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.468  -4.994   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.437  -6.139   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -3.974  -5.315   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.005  -4.170   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.511  -4.490   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -7.066  -1.881   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   25                                                  
CONECT    5    4    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   24                                                  
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   13   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   11   23                                                  
CONECT   23   22                                                            
CONECT   24   10    5                                                       
CONECT   25    4   26   41                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   28   34                                                  
CONECT   34   33                                                            
CONECT   35   32   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   31                                                       
CONECT   41   25   42   50                                                  
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   42   49                                                  
CONECT   49   48                                                            
CONECT   50   41    2                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₃₆O₁₀

Average Mass

676.7180 Da

Monoisotopic Mass

676.23085 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1=C[C@H]([C@@H]([C@H](C1)C1=CC=C(O)C=C1O)C(=O)C1=CC=C2OC(C)(C)C=CC2=C1O)C1=CC=C(O)C(=C1)[C@@H]1OC2=CC(O)=CC=C2C(=O)[C@@H]1O

InChI Identifier

InChI=1S/C40H36O10/c1-19-14-27(20-4-10-30(43)29(16-20)39-38(48)37(47)24-8-6-22(42)18-33(24)49-39)34(28(15-19)23-7-5-21(41)17-31(23)44)36(46)26-9-11-32-25(35(26)45)12-13-40(2,3)50-32/h4-14,16-18,27-28,34,38-39,41-45,48H,15H2,1-3H3/t27-,28+,34-,38-,39-/m0/s1

InChI Key

HNNIXYTUWPZPLH-VTUJKVCISA-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
3-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Flavanonol
Hydroxyflavonoid
2,2-dimethyl-1-benzopyran
Chromone
Chromane
Benzopyran
1-benzopyran
Resorcinol
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	6.81	ChemAxon
pKa (Strongest Acidic)	7.64	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	187.27 m³·mol⁻¹	ChemAxon
Polarizability	69.99 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

163195108

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r)-2-{5-[(1r,5s,6r)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one (NP0293871)

MOL for NP0293871 ((2s,3r)-2-{5-[(1r,5s,6r)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one)

3D MOL for NP0293871 ((2s,3r)-2-{5-[(1r,5s,6r)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one)

3D SDF for NP0293871 ((2s,3r)-2-{5-[(1r,5s,6r)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one)

3D-SDF for NP0293871 ((2s,3r)-2-{5-[(1r,5s,6r)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one)

PDB for NP0293871 ((2s,3r)-2-{5-[(1r,5s,6r)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one)

3D PDB for NP0293871 ((2s,3r)-2-{5-[(1r,5s,6r)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one)

SMILES for NP0293871 ((2s,3r)-2-{5-[(1r,5s,6r)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one)

INCHI for NP0293871 ((2s,3r)-2-{5-[(1r,5s,6r)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one)

Structure for NP0293871 ((2s,3r)-2-{5-[(1r,5s,6r)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one)

3D Structure for NP0293871 ((2s,3r)-2-{5-[(1r,5s,6r)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one)