NP-MRD: Showing NP-Card for [4-(acetyloxy)-6-{[3-(acetyloxy)-2-[2-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-4-hydroxyphenoxy]-5-hydroxy-6-methyloxan-4-yl]oxy}-3,5-dihydroxyoxan-2-yl]methyl acetate (NP0297358)

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Record Information

Version

1.0

Created at

2022-09-10 07:36:55 UTC

Updated at

2022-09-10 07:36:55 UTC

NP-MRD ID

NP0297358

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[4-(acetyloxy)-6-{[3-(acetyloxy)-2-[2-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-4-hydroxyphenoxy]-5-hydroxy-6-methyloxan-4-yl]oxy}-3,5-dihydroxyoxan-2-yl]methyl acetate

Description

[4-(Acetyloxy)-6-{[3-(acetyloxy)-2-[2-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-4-hydroxyphenoxy]-5-hydroxy-6-methyloxan-4-yl]oxy}-3,5-dihydroxyoxan-2-yl]methyl acetate belongs to the class of organic compounds known as flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3. [4-(acetyloxy)-6-{[3-(acetyloxy)-2-[2-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-4-hydroxyphenoxy]-5-hydroxy-6-methyloxan-4-yl]oxy}-3,5-dihydroxyoxan-2-yl]methyl acetate is found in Cyclosorus acuminatus. [4-(Acetyloxy)-6-{[3-(acetyloxy)-2-[2-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-4-hydroxyphenoxy]-5-hydroxy-6-methyloxan-4-yl]oxy}-3,5-dihydroxyoxan-2-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231520232D          

 51 55  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  5 56  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
 50 88  1  1
 51 89  1  0
 45 84  1  1
 48 85  1  0
 48 86  1  0
 48 87  1  0
 43 82  1  6
 44 83  1  0
 11 60  1  1
 12 61  1  0
M  END


  Mrv1533004231520232D          

 51 55  0  0  0  0            999 V2000
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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
   -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   -1.6500    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
    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 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
    2.8579    0.8250    0.0000 O   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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    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
  3  4  1  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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 25  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 43 48  1  0  0  0  0
 33 48  1  0  0  0  0
 48 49  1  0  0  0  0
 31 50  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0297358

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2=CC=C(O)C=C2C2CC(=O)C3=C(O)C=C(O)C=C3O2)C(OC(C)=O)C(OC2OC(COC(C)=O)C(O)C(OC(C)=O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O18/c1-12-26(41)30(51-32-28(43)29(46-14(3)35)27(42)24(50-32)11-44-13(2)34)31(47-15(4)36)33(45-12)49-21-6-5-16(37)7-18(21)22-10-20(40)25-19(39)8-17(38)9-23(25)48-22/h5-9,12,22,24,26-33,37-39,41-43H,10-11H2,1-4H3

> <INCHI_KEY>
OQYKTPQIWQGIFZ-UHFFFAOYSA-N

> <FORMULA>
C33H38O18

> <MOLECULAR_WEIGHT>
722.649

> <EXACT_MASS>
722.205814384

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
69.89299095593398

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-(acetyloxy)-6-{[3-(acetyloxy)-2-[2-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-4-hydroxyphenoxy]-5-hydroxy-6-methyloxan-4-yl]oxy}-3,5-dihydroxyoxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
0.8629251873333326

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.284838906465676

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.859817240488125

> <JCHEM_PKA_STRONGEST_BASIC>
-3.619791139622988

> <JCHEM_POLAR_SURFACE_AREA>
263.49999999999994

> <JCHEM_REFRACTIVITY>
163.7392

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(acetyloxy)-6-{[3-(acetyloxy)-2-[2-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-4-hydroxyphenoxy]-5-hydroxy-6-methyloxan-4-yl]oxy}-3,5-dihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    6   13                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   24                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   17   25                                                  
CONECT   25   24   13                                                       
CONECT   26    4   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32   50                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   48                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   35   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43   33   49                                                  
CONECT   49   48                                                            
CONECT   50   31    2   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Value	Source
[4-(Acetyloxy)-6-{[3-(acetyloxy)-2-[2-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-4-hydroxyphenoxy]-5-hydroxy-6-methyloxan-4-yl]oxy}-3,5-dihydroxyoxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₃₃H₃₈O₁₈

Average Mass

722.6490 Da

Monoisotopic Mass

722.20581 Da

IUPAC Name

[4-(acetyloxy)-6-{[3-(acetyloxy)-2-[2-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-4-hydroxyphenoxy]-5-hydroxy-6-methyloxan-4-yl]oxy}-3,5-dihydroxyoxan-2-yl]methyl acetate

Traditional Name

[4-(acetyloxy)-6-{[3-(acetyloxy)-2-[2-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-4-hydroxyphenoxy]-5-hydroxy-6-methyloxan-4-yl]oxy}-3,5-dihydroxyoxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC1OC(OC2=CC=C(O)C=C2C2CC(=O)C3=C(O)C=C(O)C=C3O2)C(OC(C)=O)C(OC2OC(COC(C)=O)C(O)C(OC(C)=O)C2O)C1O

InChI Identifier

InChI=1S/C33H38O18/c1-12-26(41)30(51-32-28(43)29(46-14(3)35)27(42)24(50-32)11-44-13(2)34)31(47-15(4)36)33(45-12)49-21-6-5-16(37)7-18(21)22-10-20(40)25-19(39)8-17(38)9-23(25)48-22/h5-9,12,22,24,26-33,37-39,41-43H,10-11H2,1-4H3

InChI Key

OQYKTPQIWQGIFZ-UHFFFAOYSA-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
Cyclosorus acuminatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Flavanones

Alternative Parents

Substituents

Flavanone
3'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Tricarboxylic acid or derivatives
4-alkoxyphenol
Aryl alkyl ketone
Aryl ketone
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Vinylogous acid
Secondary alcohol
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Ether
Acetal
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	1.86	ALOGPS
logP	0.86	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	7.86	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	263.5 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	163.74 m³·mol⁻¹	ChemAxon
Polarizability	69.89 Å³	ChemAxon
Number of Rings	5	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [4-(acetyloxy)-6-{[3-(acetyloxy)-2-[2-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-4-hydroxyphenoxy]-5-hydroxy-6-methyloxan-4-yl]oxy}-3,5-dihydroxyoxan-2-yl]methyl acetate (NP0297358)

MOL for NP0297358 ([4-(acetyloxy)-6-{[3-(acetyloxy)-2-[2-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-4-hydroxyphenoxy]-5-hydroxy-6-methyloxan-4-yl]oxy}-3,5-dihydroxyoxan-2-yl]methyl acetate)

3D MOL for NP0297358 ([4-(acetyloxy)-6-{[3-(acetyloxy)-2-[2-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-4-hydroxyphenoxy]-5-hydroxy-6-methyloxan-4-yl]oxy}-3,5-dihydroxyoxan-2-yl]methyl acetate)

3D SDF for NP0297358 ([4-(acetyloxy)-6-{[3-(acetyloxy)-2-[2-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-4-hydroxyphenoxy]-5-hydroxy-6-methyloxan-4-yl]oxy}-3,5-dihydroxyoxan-2-yl]methyl acetate)

3D-SDF for NP0297358 ([4-(acetyloxy)-6-{[3-(acetyloxy)-2-[2-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-4-hydroxyphenoxy]-5-hydroxy-6-methyloxan-4-yl]oxy}-3,5-dihydroxyoxan-2-yl]methyl acetate)

PDB for NP0297358 ([4-(acetyloxy)-6-{[3-(acetyloxy)-2-[2-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-4-hydroxyphenoxy]-5-hydroxy-6-methyloxan-4-yl]oxy}-3,5-dihydroxyoxan-2-yl]methyl acetate)

3D PDB for NP0297358 ([4-(acetyloxy)-6-{[3-(acetyloxy)-2-[2-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-4-hydroxyphenoxy]-5-hydroxy-6-methyloxan-4-yl]oxy}-3,5-dihydroxyoxan-2-yl]methyl acetate)

SMILES for NP0297358 ([4-(acetyloxy)-6-{[3-(acetyloxy)-2-[2-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-4-hydroxyphenoxy]-5-hydroxy-6-methyloxan-4-yl]oxy}-3,5-dihydroxyoxan-2-yl]methyl acetate)

INCHI for NP0297358 ([4-(acetyloxy)-6-{[3-(acetyloxy)-2-[2-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-4-hydroxyphenoxy]-5-hydroxy-6-methyloxan-4-yl]oxy}-3,5-dihydroxyoxan-2-yl]methyl acetate)

Structure for NP0297358 ([4-(acetyloxy)-6-{[3-(acetyloxy)-2-[2-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-4-hydroxyphenoxy]-5-hydroxy-6-methyloxan-4-yl]oxy}-3,5-dihydroxyoxan-2-yl]methyl acetate)

3D Structure for NP0297358 ([4-(acetyloxy)-6-{[3-(acetyloxy)-2-[2-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-4-hydroxyphenoxy]-5-hydroxy-6-methyloxan-4-yl]oxy}-3,5-dihydroxyoxan-2-yl]methyl acetate)