NP-MRD: Showing NP-Card for (2r,3r)-5,7-bis(acetyloxy)-8-[(2r,3r,4r)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 4-(acetyloxy)benzoate (NP0288688)

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Record Information

Version

1.0

Created at

2022-09-09 18:29:48 UTC

Updated at

2022-09-09 18:29:48 UTC

NP-MRD ID

NP0288688

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r)-5,7-bis(acetyloxy)-8-[(2r,3r,4r)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 4-(acetyloxy)benzoate

Description

(2R,3R)-5,7-bis(acetyloxy)-8-[(2R,3R,4R)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-3-yl 4-(acetyloxy)benzoate belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. (2r,3r)-5,7-bis(acetyloxy)-8-[(2r,3r,4r)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 4-(acetyloxy)benzoate is found in Stryphnodendron adstringens. Based on a literature review very few articles have been published on (2R,3R)-5,7-bis(acetyloxy)-8-[(2R,3R,4R)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-3-yl 4-(acetyloxy)benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092220292D          

 89 95  0  0  1  0            999 V2000
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M  END

     RDKit          3D

143149  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309092220292D          

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    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  2  0  0  0  0  0  0  0  0  0
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   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   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
   -2.8579   -7.4250    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
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -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
   -2.1434   -3.7125    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
   -3.5724   -1.2375    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
  2  4  1  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
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  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
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  2  0  0  0  0
 28 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  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
 46 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 51 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 56 61  2  0  0  0  0
 44 61  1  0  0  0  0
 43 62  1  0  0  0  0
 27 62  1  0  0  0  0
 62 63  1  6  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
 26 67  2  0  0  0  0
 14 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 12 69  1  0  0  0  0
 69 70  1  6  0  0  0
 70 71  2  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  2  0  0  0  0
 72 77  2  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  2  0  0  0  0
 77 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 84 86  2  0  0  0  0
 82 87  2  0  0  0  0
 70 87  1  0  0  0  0
  8 88  1  0  0  0  0
 88 89  2  0  0  0  0
  5 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0288688

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1[C@H](OC2=CC(OC(C)=O)=CC(OC(C)=O)=C2[C@@H]1C1=C2O[C@@H]([C@@H](CC2=C(OC(C)=O)C=C1OC(C)=O)OC(=O)C1=CC=C(OC(C)=O)C=C1)C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1)C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C61H54O28/c1-25(62)75-40-15-13-37(14-16-40)61(74)88-51-23-42-43(77-27(3)64)24-46(79-29(5)66)53(57(42)89-55(51)38-17-47(80-30(6)67)58(84-34(10)71)48(18-38)81-31(7)68)54-52-44(78-28(4)65)21-41(76-26(2)63)22-45(52)87-56(60(54)86-36(12)73)39-19-49(82-32(8)69)59(85-35(11)72)50(20-39)83-33(9)70/h13-22,24,51,54-56,60H,23H2,1-12H3/t51-,54-,55-,56-,60-/m1/s1

> <INCHI_KEY>
PSNAHUHZDLOOJY-BMVCGZRMSA-N

> <FORMULA>
C61H54O28

> <MOLECULAR_WEIGHT>
1235.075

> <EXACT_MASS>
1234.280161099

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
118.85887376176521

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-5,7-bis(acetyloxy)-8-[(2R,3R,4R)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-3-yl 4-(acetyloxy)benzoate

> <JCHEM_LOGP>
4.160563563666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.623665166840793

> <JCHEM_POLAR_SURFACE_AREA>
360.36

> <JCHEM_REFRACTIVITY>
292.0907

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-5,7-bis(acetyloxy)-8-[(2R,3R,4R)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-3-yl 4-(acetyloxy)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -2.310   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      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.704  -7.869   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.037  -7.099   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.037  -5.559   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.371  -7.869   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  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.000 -18.480   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -4.170 -10.919   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -5.504 -11.689   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -7.299 -11.719   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -5.504 -13.229   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -1.965 -11.719   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -2.836  -8.609   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   89                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   88                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   69                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   67                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   67                                                  
CONECT   27   26   28   62                                                  
CONECT   28   27   29   41                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41                                                       
CONECT   41   40   28   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   62                                                  
CONECT   44   43   45   61                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   46   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   51   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   56   44                                                       
CONECT   62   43   27   63                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64                                                            
CONECT   67   26   14   68                                                  
CONECT   68   67   69                                                       
CONECT   69   68   12   70                                                  
CONECT   70   69   71   87                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73   77                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74                                                            
CONECT   77   72   78   82                                                  
CONECT   78   77   79                                                       
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79                                                            
CONECT   82   77   83   87                                                  
CONECT   83   82   84                                                       
CONECT   84   83   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84                                                            
CONECT   87   82   70                                                       
CONECT   88    8   89                                                       
CONECT   89   88    5                                                       
MASTER        0    0    0    0    0    0    0    0   89    0  190    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R)-5,7-Bis(acetyloxy)-8-[(2R,3R,4R)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-3-yl 4-(acetyloxy)benzoic acid	Generator

Chemical Formula

C₆₁H₅₄O₂₈

Average Mass

1235.0750 Da

Monoisotopic Mass

1234.28016 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1[C@H](OC2=CC(OC(C)=O)=CC(OC(C)=O)=C2[C@@H]1C1=C2O[C@@H]([C@@H](CC2=C(OC(C)=O)C=C1OC(C)=O)OC(=O)C1=CC=C(OC(C)=O)C=C1)C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1)C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1

InChI Identifier

InChI=1S/C61H54O28/c1-25(62)75-40-15-13-37(14-16-40)61(74)88-51-23-42-43(77-27(3)64)24-46(79-29(5)66)53(57(42)89-55(51)38-17-47(80-30(6)67)58(84-34(10)71)48(18-38)81-31(7)68)54-52-44(78-28(4)65)21-41(76-26(2)63)22-45(52)87-56(60(54)86-36(12)73)39-19-49(82-32(8)69)59(85-35(11)72)50(20-39)83-33(9)70/h13-22,24,51,54-56,60H,23H2,1-12H3/t51-,54-,55-,56-,60-/m1/s1

InChI Key

PSNAHUHZDLOOJY-BMVCGZRMSA-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
Stryphnodendron adstringens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

B-type proanthocyanidin
Proanthocyanidin
Bi- and polyflavonoid skeleton
Epigallocatechin
Catechin
Flavan-3-ol
Flavan
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Phenol ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	4.16	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	360.36 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	292.09 m³·mol⁻¹	ChemAxon
Polarizability	118.86 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	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

16179208

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r)-5,7-bis(acetyloxy)-8-[(2r,3r,4r)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 4-(acetyloxy)benzoate (NP0288688)

MOL for NP0288688 ((2r,3r)-5,7-bis(acetyloxy)-8-[(2r,3r,4r)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 4-(acetyloxy)benzoate)

3D MOL for NP0288688 ((2r,3r)-5,7-bis(acetyloxy)-8-[(2r,3r,4r)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 4-(acetyloxy)benzoate)

3D SDF for NP0288688 ((2r,3r)-5,7-bis(acetyloxy)-8-[(2r,3r,4r)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 4-(acetyloxy)benzoate)

3D-SDF for NP0288688 ((2r,3r)-5,7-bis(acetyloxy)-8-[(2r,3r,4r)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 4-(acetyloxy)benzoate)

PDB for NP0288688 ((2r,3r)-5,7-bis(acetyloxy)-8-[(2r,3r,4r)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 4-(acetyloxy)benzoate)

3D PDB for NP0288688 ((2r,3r)-5,7-bis(acetyloxy)-8-[(2r,3r,4r)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 4-(acetyloxy)benzoate)

SMILES for NP0288688 ((2r,3r)-5,7-bis(acetyloxy)-8-[(2r,3r,4r)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 4-(acetyloxy)benzoate)

INCHI for NP0288688 ((2r,3r)-5,7-bis(acetyloxy)-8-[(2r,3r,4r)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 4-(acetyloxy)benzoate)

Structure for NP0288688 ((2r,3r)-5,7-bis(acetyloxy)-8-[(2r,3r,4r)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 4-(acetyloxy)benzoate)

3D Structure for NP0288688 ((2r,3r)-5,7-bis(acetyloxy)-8-[(2r,3r,4r)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 4-(acetyloxy)benzoate)