NP-MRD: Showing NP-Card for [(2r,3s,4r,5r,6s)-3-(acetyloxy)-6-{[(2s,3r,4r,5s,6s)-3-(acetyloxy)-2-{2-[(2s)-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-4-hydroxyphenoxy}-5-hydroxy-6-methyloxan-4-yl]oxy}-4,5-dihydroxyoxan-2-yl]methyl acetate (NP0316151)

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Record Information

Version

1.0

Created at

2022-09-11 15:09:08 UTC

Updated at

2022-09-11 15:09:08 UTC

NP-MRD ID

NP0316151

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

CHEMBL444297 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. [(2r,3s,4r,5r,6s)-3-(acetyloxy)-6-{[(2s,3r,4r,5s,6s)-3-(acetyloxy)-2-{2-[(2s)-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-4-hydroxyphenoxy}-5-hydroxy-6-methyloxan-4-yl]oxy}-4,5-dihydroxyoxan-2-yl]methyl acetate is found in Cyclosorus acuminatus. Based on a literature review very few articles have been published on CHEMBL444297.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112217092D          

 51 55  0  0  1  0            999 V2000
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 46 85  1  0
 43 82  1  6
 44 83  1  0
 11 60  1  1
 12 61  1  0
M  END


  Mrv1652309112217092D          

 51 55  0  0  1  0            999 V2000
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    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
    0.7145   -8.6625    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
    1.4289   -7.4250    0.0000 C   0  0  1  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
    2.1434   -6.1875    0.0000 C   0  0  1  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
    1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  1  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
    0.0000   -4.9500    0.0000 C   0  0  2  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
    0.0000   -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  1  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  2  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  2  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 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
    2.8579   -6.6000    0.0000 C   0  0  2  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
    2.8579   -7.4250    0.0000 C   0  0  1  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
    2.1434   -7.8375    0.0000 C   0  0  2  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   -9.0750    0.0000 C   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   -9.9000    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 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
 18 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 25 37  1  0  0  0  0
 16 38  1  0  0  0  0
 10 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
  8 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
  6 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0316151

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](OC2=CC=C(O)C=C2[C@@H]2CC(=O)C3=C(O)C=C(O)C=C3O2)[C@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@H]2O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O18/c1-12-26(41)30(51-32-28(43)27(42)29(46-14(3)35)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/t12-,22-,24+,26-,27+,28+,29+,30+,31+,32-,33-/m0/s1

> <INCHI_KEY>
RCTZLAGQSNDQPU-JZGAJSQJSA-N

> <FORMULA>
C33H38O18

> <MOLECULAR_WEIGHT>
722.649

> <EXACT_MASS>
722.205814384

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
68.35096960265236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
0.8629251873333326

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.284852319915313

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.859817764223917

> <JCHEM_PKA_STRONGEST_BASIC>
-3.619791137018068

> <JCHEM_POLAR_SURFACE_AREA>
263.49999999999994

> <JCHEM_REFRACTIVITY>
163.7392

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.335 -18.480   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   47                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   43                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   38                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   38                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18   25                                                  
CONECT   25   24   26   37                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   36                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   29   37                                                  
CONECT   37   36   25                                                       
CONECT   38   16   10   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43    8   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45    6   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₈O₁₈

Average Mass

722.6490 Da

Monoisotopic Mass

722.20581 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC2=CC=C(O)C=C2[C@@H]2CC(=O)C3=C(O)C=C(O)C=C3O2)[C@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@H]2O)[C@H]1O

InChI Identifier

InChI=1S/C33H38O18/c1-12-26(41)30(51-32-28(43)27(42)29(46-14(3)35)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/t12-,22-,24+,26-,27+,28+,29+,30+,31+,32-,33-/m0/s1

InChI Key

RCTZLAGQSNDQPU-JZGAJSQJSA-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

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

10167645

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11995178

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4r,5r,6s)-3-(acetyloxy)-6-{[(2s,3r,4r,5s,6s)-3-(acetyloxy)-2-{2-[(2s)-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-4-hydroxyphenoxy}-5-hydroxy-6-methyloxan-4-yl]oxy}-4,5-dihydroxyoxan-2-yl]methyl acetate (NP0316151)

MOL for NP0316151 ([(2r,3s,4r,5r,6s)-3-(acetyloxy)-6-{[(2s,3r,4r,5s,6s)-3-(acetyloxy)-2-{2-[(2s)-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-4-hydroxyphenoxy}-5-hydroxy-6-methyloxan-4-yl]oxy}-4,5-dihydroxyoxan-2-yl]methyl acetate)

3D MOL for NP0316151 ([(2r,3s,4r,5r,6s)-3-(acetyloxy)-6-{[(2s,3r,4r,5s,6s)-3-(acetyloxy)-2-{2-[(2s)-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-4-hydroxyphenoxy}-5-hydroxy-6-methyloxan-4-yl]oxy}-4,5-dihydroxyoxan-2-yl]methyl acetate)

3D SDF for NP0316151 ([(2r,3s,4r,5r,6s)-3-(acetyloxy)-6-{[(2s,3r,4r,5s,6s)-3-(acetyloxy)-2-{2-[(2s)-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-4-hydroxyphenoxy}-5-hydroxy-6-methyloxan-4-yl]oxy}-4,5-dihydroxyoxan-2-yl]methyl acetate)

3D-SDF for NP0316151 ([(2r,3s,4r,5r,6s)-3-(acetyloxy)-6-{[(2s,3r,4r,5s,6s)-3-(acetyloxy)-2-{2-[(2s)-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-4-hydroxyphenoxy}-5-hydroxy-6-methyloxan-4-yl]oxy}-4,5-dihydroxyoxan-2-yl]methyl acetate)

PDB for NP0316151 ([(2r,3s,4r,5r,6s)-3-(acetyloxy)-6-{[(2s,3r,4r,5s,6s)-3-(acetyloxy)-2-{2-[(2s)-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-4-hydroxyphenoxy}-5-hydroxy-6-methyloxan-4-yl]oxy}-4,5-dihydroxyoxan-2-yl]methyl acetate)

3D PDB for NP0316151 ([(2r,3s,4r,5r,6s)-3-(acetyloxy)-6-{[(2s,3r,4r,5s,6s)-3-(acetyloxy)-2-{2-[(2s)-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-4-hydroxyphenoxy}-5-hydroxy-6-methyloxan-4-yl]oxy}-4,5-dihydroxyoxan-2-yl]methyl acetate)

SMILES for NP0316151 ([(2r,3s,4r,5r,6s)-3-(acetyloxy)-6-{[(2s,3r,4r,5s,6s)-3-(acetyloxy)-2-{2-[(2s)-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-4-hydroxyphenoxy}-5-hydroxy-6-methyloxan-4-yl]oxy}-4,5-dihydroxyoxan-2-yl]methyl acetate)

INCHI for NP0316151 ([(2r,3s,4r,5r,6s)-3-(acetyloxy)-6-{[(2s,3r,4r,5s,6s)-3-(acetyloxy)-2-{2-[(2s)-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-4-hydroxyphenoxy}-5-hydroxy-6-methyloxan-4-yl]oxy}-4,5-dihydroxyoxan-2-yl]methyl acetate)

Structure for NP0316151 ([(2r,3s,4r,5r,6s)-3-(acetyloxy)-6-{[(2s,3r,4r,5s,6s)-3-(acetyloxy)-2-{2-[(2s)-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-4-hydroxyphenoxy}-5-hydroxy-6-methyloxan-4-yl]oxy}-4,5-dihydroxyoxan-2-yl]methyl acetate)

3D Structure for NP0316151 ([(2r,3s,4r,5r,6s)-3-(acetyloxy)-6-{[(2s,3r,4r,5s,6s)-3-(acetyloxy)-2-{2-[(2s)-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-4-hydroxyphenoxy}-5-hydroxy-6-methyloxan-4-yl]oxy}-4,5-dihydroxyoxan-2-yl]methyl acetate)