NP-MRD: Showing NP-Card for 3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8h-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (NP0252352)

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Record Information

Version

1.0

Created at

2022-09-07 15:49:50 UTC

Updated at

2022-09-07 15:49:51 UTC

NP-MRD ID

NP0252352

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8h-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Description

3-[7-(3,4-Dihydroxyphenyl)-4-hydroxy-5-oxo-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,8-dihydronaphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. 3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8h-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one is found in Garcinia multiflora. Based on a literature review very few articles have been published on 3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,8-dihydronaphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072217492D          

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M  END

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M  END


  Mrv1652309072217492D          

 52 58  0  0  1  0            999 V2000
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    0.1203   -4.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793   -3.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -3.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412   -4.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482   -4.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002   -4.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7072   -4.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453   -3.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973   -2.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174   -2.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -3.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416   -3.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937   -3.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -2.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -1.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995   -0.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -0.7229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9614    0.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684    0.2332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0233    1.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8303    1.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204   -0.3799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1274   -0.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654   -1.1645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6175   -1.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -1.3360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0035   -2.1206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -1.8506    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
    0.7145   -0.4125    0.0000 C   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  0  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
   -2.1434    1.2375    0.0000 O   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
    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
    2.8579   -2.4750    0.0000 O   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  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
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  6  0  0  0
 19 32  2  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  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
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 41  1  0  0  0  0
 34 42  1  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
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 43 50  1  0  0  0  0
 50 51  1  0  0  0  0
 33 51  1  0  0  0  0
 51 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0252352

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(C3=C(C(O)=C2)C(=O)C=C(C3)C2=CC=C(O)C(O)=C2)C2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H30O15/c38-13-27-32(46)34(48)35(49)37(52-27)51-26-12-24(45)28-19(7-16(9-22(28)43)15-3-6-20(41)21(42)8-15)29(26)31-33(47)30-23(44)10-18(40)11-25(30)50-36(31)14-1-4-17(39)5-2-14/h1-6,8-12,27,32,34-35,37-42,44-46,48-49H,7,13H2/t27-,32-,34+,35-,37-/m1/s1

> <INCHI_KEY>
JVSQYTTXVOHJON-HQJCHOFBSA-N

> <FORMULA>
C37H30O15

> <MOLECULAR_WEIGHT>
714.632

> <EXACT_MASS>
714.158470266

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
69.68001422747524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,8-dihydronaphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <JCHEM_LOGP>
3.3640484686666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.689223032847438

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.497900767615508

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9540751813269397

> <JCHEM_POLAR_SURFACE_AREA>
264.12999999999994

> <JCHEM_REFRACTIVITY>
181.17299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8H-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0      -0.806  -8.673   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.225  -7.528   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.731  -7.848   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.761  -6.704   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.268  -7.024   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.744  -8.489   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.250  -8.809   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.280  -7.664   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.787  -7.985   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.804  -6.200   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.835  -5.055   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.298  -5.880   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.285  -5.239   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.779  -4.919   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.251  -6.064   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.758  -5.743   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.788  -6.888   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.234  -4.279   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.203  -3.134   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.679  -1.670   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.185  -1.349   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.661   0.115   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.168   0.435   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.643   1.900   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.150   2.220   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.198  -0.709   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.704  -0.389   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.722  -2.174   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.753  -3.318   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.216  -2.494   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.740  -3.959   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.303  -3.454   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5                                                       
CONECT   13    4   14                                                       
CONECT   14   13   15   32                                                  
CONECT   15   14    2   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   21   31                                                  
CONECT   31   30                                                            
CONECT   32   19   14   33                                                  
CONECT   33   32   34   51                                                  
CONECT   34   33   35   42                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   35                                                       
CONECT   42   34   43                                                       
CONECT   43   42   44   50                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   43   51                                                  
CONECT   51   50   33   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₃₀O₁₅

Average Mass

714.6320 Da

Monoisotopic Mass

714.15847 Da

IUPAC Name

3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,8-dihydronaphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8H-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=C(C3=C(C(O)=C2)C(=O)C=C(C3)C2=CC=C(O)C(O)=C2)C2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C37H30O15/c38-13-27-32(46)34(48)35(49)37(52-27)51-26-12-24(45)28-19(7-16(9-22(28)43)15-3-6-20(41)21(42)8-15)29(26)31-33(47)30-23(44)10-18(40)11-25(30)50-36(31)14-1-4-17(39)5-2-14/h1-6,8-12,27,32,34-35,37-42,44-46,48-49H,7,13H2/t27-,32-,34+,35-,37-/m1/s1

InChI Key

JVSQYTTXVOHJON-HQJCHOFBSA-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
Garcinia multiflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Isoflavone
Hydroxyisoflavonoid
Hydroxyflavonoid
Flavone
Phenylnaphthalene
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Hexose monosaccharide
Alkyl glycoside
Glycosyl compound
Chromone
O-glycosyl compound
Benzopyran
1-benzopyran
Naphthalene
Catechol
Aryl ketone
Phenol
Pyranone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monocyclic benzene moiety
Pyran
Monosaccharide
Benzenoid
Fatty acyl
Heteroaromatic compound
Vinylogous acid
Ketone
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aldehyde
Alcohol
Organic oxygen compound
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	3.36	ChemAxon
pKa (Strongest Acidic)	6.5	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	264.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	181.17 m³·mol⁻¹	ChemAxon
Polarizability	69.68 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

5315333

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8h-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (NP0252352)

MOL for NP0252352 (3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8h-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one)

3D MOL for NP0252352 (3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8h-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one)

3D SDF for NP0252352 (3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8h-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one)

3D-SDF for NP0252352 (3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8h-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one)

PDB for NP0252352 (3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8h-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one)

3D PDB for NP0252352 (3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8h-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one)

SMILES for NP0252352 (3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8h-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one)

INCHI for NP0252352 (3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8h-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one)

Structure for NP0252352 (3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8h-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one)

3D Structure for NP0252352 (3-[7-(3,4-dihydroxyphenyl)-4-hydroxy-5-oxo-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8h-naphthalen-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one)