NP-MRD: Showing NP-Card for (2r,3r,4r)-3,7-bis(acetyloxy)-4-[(2r,3r)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-5-yl acetate (NP0254921)

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Record Information

Version

2.0

Created at

2022-09-07 19:14:15 UTC

Updated at

2022-09-07 19:14:15 UTC

NP-MRD ID

NP0254921

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(2R,2'R)-2alpha,2'alpha-Bis(3,4,5-triacetoxyphenyl)-4beta,8'-bichroman-3alpha,3'alpha,5,5',7,7'-hexol hexaacetate 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,4r)-3,7-bis(acetyloxy)-4-[(2r,3r)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-5-yl acetate is found in Stryphnodendron adstringens. Based on a literature review very few articles have been published on (2R,2'R)-2alpha,2'alpha-Bis(3,4,5-triacetoxyphenyl)-4beta,8'-bichroman-3alpha,3'alpha,5,5',7,7'-hexol hexaacetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072221142D          

 80 85  0  0  1  0            999 V2000
   -1.4012    4.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081    4.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602    4.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4631    3.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110    2.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660    1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    0.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308   -0.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8689    2.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9308    3.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788    4.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    4.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337    5.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    2.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222    2.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5869    1.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802    2.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167    1.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729    1.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    0.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700    0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221   -0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 O   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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  2  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 19 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  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
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 17 34  1  0  0  0  0
 16 35  1  0  0  0  0
 35 36  1  6  0  0  0
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 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
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 12 40  1  0  0  0  0
 40 41  1  1  0  0  0
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 47 48  2  0  0  0  0
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 50 52  2  0  0  0  0
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M  END

     RDKit          3D

130135  0  0  0  0  0  0  0  0999 V2000
    4.2631   -6.1136    5.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844   -5.0305    4.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2668   -5.2826    3.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355   -4.2897    2.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723   -4.2581    2.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297   -3.2679    1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416   -3.2281    1.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0370   -4.0176    1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3756   -3.3705    1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650   -1.4504    0.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433   -0.3836   -0.3045 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8127    0.7411   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    2.0487   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3878    3.0805   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054    4.4107   -0.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625    4.9814    1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631    6.3916    1.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747    4.2853    2.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133    2.7555   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3325    1.4848   -0.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8752    2.7291   -1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2159    3.7424   -0.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
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 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
 59 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  2  0  0  0  0
 64 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  2  0  0  0  0
 69 74  2  0  0  0  0
 57 74  1  0  0  0  0
 56 75  1  0  0  0  0
 75 76  1  6  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  2  0  0  0  0
 75 80  1  0  0  0  0
 53 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254921

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1)C([C@@H]1[C@@H](OC(C)=O)[C@H](OC3=CC(OC(C)=O)=CC(OC(C)=O)=C13)C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1)=C(OC(C)=O)C=C2OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C54H50O26/c1-21(55)67-35-17-38(69-23(3)57)46-39(18-35)79-50(34-15-43(73-27(7)61)53(77-31(11)65)44(16-34)74-28(8)62)54(78-32(12)66)48(46)47-40(70-24(4)58)20-37(68-22(2)56)36-19-45(75-29(9)63)49(80-51(36)47)33-13-41(71-25(5)59)52(76-30(10)64)42(14-33)72-26(6)60/h13-18,20,45,48-50,54H,19H2,1-12H3/t45-,48-,49-,50-,54-/m1/s1

> <INCHI_KEY>
YCVWONKOPSUBJP-NWPHWBJNSA-N

> <FORMULA>
C54H50O26

> <MOLECULAR_WEIGHT>
1114.968

> <EXACT_MASS>
1114.25903173

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
107.47671531102249

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
2.499128150999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.624193194740326

> <JCHEM_POLAR_SURFACE_AREA>
334.05999999999995

> <JCHEM_REFRACTIVITY>
260.2878

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

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

> <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  C   UNK     0      -2.615   7.827   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.122   7.507   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.152   8.651   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.598   6.042   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.567   4.898   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.043   3.433   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.013   2.289   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.489   0.824   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.995   0.504   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.025   1.649   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.471  -0.961   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.506   2.609   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.030   4.074   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.061   5.218   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.476   4.394   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.506   3.249   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.013   3.570   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.489   5.034   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.995   5.354   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.471   6.819   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.440   7.964   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.934   7.643   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.916   9.428   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.025   4.210   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.321   4.587   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.562   3.386   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.043   3.809   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.244   2.102   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.550   2.745   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.580   1.601   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.104   0.136   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.135  -1.008   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.967  -0.015   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.412   2.594   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.030   1.785   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.061   0.640   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.567   0.961   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.043   2.425   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.598  -0.184   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.476   1.465   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.334  -6.930   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
HETATM   53  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0       2.667  -3.080   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   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   40                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    5                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17   35                                                  
CONECT   17   16   18   34                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   17                                                       
CONECT   35   16   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   12   41                                                  
CONECT   41   40   42   54                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   42   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   48   54   80                                                  
CONECT   54   53   41   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   75                                                  
CONECT   57   56   58   74                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   59   65   69                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   64   70   74                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71                                                            
CONECT   74   69   57                                                       
CONECT   75   56   76   80                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77                                                            
CONECT   80   75   53                                                       
MASTER        0    0    0    0    0    0    0    0   80    0  170    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₅₀O₂₆

Average Mass

1114.9680 Da

Monoisotopic Mass

1114.25903 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1)C([C@@H]1[C@@H](OC(C)=O)[C@H](OC3=CC(OC(C)=O)=CC(OC(C)=O)=C13)C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1)=C(OC(C)=O)C=C2OC(C)=O

InChI Identifier

InChI=1S/C54H50O26/c1-21(55)67-35-17-38(69-23(3)57)46-39(18-35)79-50(34-15-43(73-27(7)61)53(77-31(11)65)44(16-34)74-28(8)62)54(78-32(12)66)48(46)47-40(70-24(4)58)20-37(68-22(2)56)36-19-45(75-29(9)63)49(80-51(36)47)33-13-41(71-25(5)59)52(76-30(10)64)42(14-33)72-26(6)60/h13-18,20,45,48-50,54H,19H2,1-12H3/t45-,48-,49-,50-,54-/m1/s1

InChI Key

YCVWONKOPSUBJP-NWPHWBJNSA-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
Bi- and polyflavonoid skeleton
Proanthocyanidin
Epigallocatechin
Catechin
Flavan-3-ol
Flavan
Chromane
Benzopyran
1-benzopyran
Phenol ester
Phenoxy compound
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.5	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	334.06 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	260.29 m³·mol⁻¹	ChemAxon
Polarizability	107.48 Å³	ChemAxon
Number of Rings	6	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

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16175826

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References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,4r)-3,7-bis(acetyloxy)-4-[(2r,3r)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-5-yl acetate (NP0254921)

MOL for NP0254921 ((2r,3r,4r)-3,7-bis(acetyloxy)-4-[(2r,3r)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-5-yl acetate)

3D MOL for NP0254921 ((2r,3r,4r)-3,7-bis(acetyloxy)-4-[(2r,3r)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-5-yl acetate)

3D SDF for NP0254921 ((2r,3r,4r)-3,7-bis(acetyloxy)-4-[(2r,3r)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-5-yl acetate)

3D-SDF for NP0254921 ((2r,3r,4r)-3,7-bis(acetyloxy)-4-[(2r,3r)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-5-yl acetate)

PDB for NP0254921 ((2r,3r,4r)-3,7-bis(acetyloxy)-4-[(2r,3r)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-5-yl acetate)

3D PDB for NP0254921 ((2r,3r,4r)-3,7-bis(acetyloxy)-4-[(2r,3r)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-5-yl acetate)

SMILES for NP0254921 ((2r,3r,4r)-3,7-bis(acetyloxy)-4-[(2r,3r)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-5-yl acetate)

INCHI for NP0254921 ((2r,3r,4r)-3,7-bis(acetyloxy)-4-[(2r,3r)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-5-yl acetate)

Structure for NP0254921 ((2r,3r,4r)-3,7-bis(acetyloxy)-4-[(2r,3r)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-5-yl acetate)

3D Structure for NP0254921 ((2r,3r,4r)-3,7-bis(acetyloxy)-4-[(2r,3r)-3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-8-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-5-yl acetate)