NP-MRD: Showing NP-Card for 4-{8-[7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxochromen-2-yl}-2-hydroxyphenyl benzoate (NP0229897)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 10:09:36 UTC

Updated at

2022-09-06 10:09:37 UTC

NP-MRD ID

NP0229897

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{8-[7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxochromen-2-yl}-2-hydroxyphenyl benzoate

Description

3-{2-[4-(Benzoyloxy)-3-hydroxyphenyl]-7-(benzyloxy)-5-hydroxy-4-oxo-4H-chromen-8-yl}-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 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''. Based on a literature review very few articles have been published on 3-{2-[4-(benzoyloxy)-3-hydroxyphenyl]-7-(benzyloxy)-5-hydroxy-4-oxo-4H-chromen-8-yl}-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062212092D          

 71 80  0  0  0  0            999 V2000
   -2.4873   -4.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517   -4.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312   -5.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463   -4.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819   -3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969   -2.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325   -2.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235   -3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -3.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   -4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796   -3.8961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -3.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -3.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699   -2.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904   -2.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2259   -3.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0464   -3.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3820   -4.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971   -4.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326   -5.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7477   -6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272   -6.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -5.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0766   -4.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -4.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   -4.0686    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
    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 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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   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
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -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 C   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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -3.5549    0.0000 O   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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085   -2.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -1.9763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6366   -5.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011   -6.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7860   -7.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065   -6.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9420   -6.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571   -5.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 13 26  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 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
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 29 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 53 58  1  0  0  0  0
 49 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
 46 61  1  0  0  0  0
 45 62  1  0  0  0  0
 62 63  1  0  0  0  0
 28 63  2  0  0  0  0
 41 63  1  0  0  0  0
 27 64  1  0  0  0  0
  8 64  1  0  0  0  0
 64 65  2  0  0  0  0
  2 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 66 71  1  0  0  0  0
M  END

     RDKit          3D

111120  0  0  0  0  0  0  0  0999 V2000
   -6.1588    3.3367   -0.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276    4.5925   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6260    4.9934   -0.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669    4.2761   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3838    4.8991   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233    4.2110   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639    4.8294   -1.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859    2.9631   -0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477    2.3687    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337    3.0474    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539    1.1505    0.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952    0.4027    0.7571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0239   -0.9881    0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167   -2.0569    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7945   -3.3750    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297   -3.6041    1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740   -4.9060    1.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6980   -5.3492    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8818   -6.7865    1.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7002   -7.2539    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8996   -8.5889    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430   -9.5602    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5247   -9.0936    2.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299   -7.7699    2.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622   -2.5239    1.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3036   -1.2381    1.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026    0.8422   -0.3145 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6219   -0.0539   -1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482   -0.2412   -2.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545    0.3066   -2.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7310    0.3504   -2.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871    0.9977   -4.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583    1.7211   -4.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    2.3407   -5.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923    2.2410   -6.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194    1.5199   -6.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325    0.9042   -5.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -0.9369   -3.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952   -1.5098   -3.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113   -2.1945   -4.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -1.3407   -2.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4274   -1.8659   -2.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -2.5211   -3.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679   -1.6381   -1.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0279   -0.9122   -0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217   -0.6685    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8091    0.2032    1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191    0.5621    2.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9904   -0.0336    2.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9592    0.2721    3.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3315   -0.4545    4.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7355   -1.5290    4.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4004    0.0957    5.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9664    1.3369    4.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0075    1.8276    5.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4661    1.1093    6.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199   -0.1154    6.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8776   -0.5967    6.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2350   -0.9105    1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5043   -1.5199    1.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2842   -1.2543    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111   -0.4408   -0.7037 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667   -0.6084   -1.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658    2.2678   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674    2.8338   -1.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0246    5.5469   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7579    6.8844   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7583    7.8406   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0725    7.4054    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3422    6.0711    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3165    5.1296    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    5.8700   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537    5.7509   -2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800    2.5898    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2057    0.7655    1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -2.0205    0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098   -4.2224    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5391   -4.7855    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802   -5.0766    2.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1684   -6.5379   -0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5296   -8.9366   -0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4774  -10.6081    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0928   -9.8626    2.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936   -7.4105    3.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7583   -2.7437    1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331   -0.4366    1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    0.8568    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554    0.9682   -2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961   -0.6878   -2.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341    1.8020   -3.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    2.8946   -6.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705    2.7269   -7.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4279    1.4693   -7.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6096    0.3588   -4.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022   -1.1037   -4.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884   -2.6392   -5.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3433   -2.0835   -2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137    0.6609    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5134    1.2652    3.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5838    1.8585    3.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4593    2.8025    5.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2751    1.5568    7.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2768   -0.6739    7.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4648   -1.5598    6.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6569   -2.1622    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5229   -1.9489   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7342    7.2573   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5934    8.9005   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8970    8.1354    0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3734    5.6997    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6047    4.0693    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
 60 59  1  0
 59 61  2  0
 61 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 46 45  1  0
 45 44  2  0
 44 42  1  0
 42 43  2  0
 42 41  1  0
 41 39  2  0
 39 40  1  0
 39 38  1  0
 38 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 29 28  1  0
 28 27  1  0
 27 12  1  0
 12 11  1  0
 11  9  1  0
  9 10  2  0
 10  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8 64  1  0
 64 65  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  2  0
 28 63  2  0
 63 62  1  0
 49 59  1  0
 58 53  1  0
 62 45  1  0
 63 41  1  0
 37 32  1  0
 64 27  1  0
 26 13  1  0
  8  9  1  0
 24 19  1  0
 71 66  1  0
 60105  1  0
 61106  1  0
 47 98  1  0
 48 99  1  0
 54100  1  0
 55101  1  0
 56102  1  0
 57103  1  0
 58104  1  0
 44 97  1  0
 40 96  1  0
 38 95  1  0
 31 88  1  0
 31 89  1  0
 33 90  1  0
 34 91  1  0
 35 92  1  0
 36 93  1  0
 37 94  1  0
 27 87  1  1
 12 75  1  1
 10 74  1  0
 67107  1  0
 68108  1  0
 69109  1  0
 70110  1  0
 71111  1  0
  5 72  1  0
  7 73  1  0
 14 76  1  0
 15 77  1  0
 18 78  1  0
 18 79  1  0
 20 80  1  0
 21 81  1  0
 22 82  1  0
 23 83  1  0
 24 84  1  0
 25 85  1  0
 26 86  1  0
M  END


  Mrv1652309062212092D          

 71 80  0  0  0  0            999 V2000
   -2.4873   -4.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517   -4.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312   -5.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463   -4.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819   -3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969   -2.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325   -2.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235   -3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -3.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   -4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796   -3.8961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -3.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -3.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699   -2.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904   -2.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2259   -3.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0464   -3.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3820   -4.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971   -4.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326   -5.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7477   -6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272   -6.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -5.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0766   -4.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -4.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   -4.0686    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
    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 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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   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
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -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 C   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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -3.5549    0.0000 O   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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085   -2.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -1.9763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6366   -5.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011   -6.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7860   -7.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065   -6.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9420   -6.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571   -5.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 13 26  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 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
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 29 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 53 58  1  0  0  0  0
 49 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
 46 61  1  0  0  0  0
 45 62  1  0  0  0  0
 62 63  1  0  0  0  0
 28 63  2  0  0  0  0
 41 63  1  0  0  0  0
 27 64  1  0  0  0  0
  8 64  1  0  0  0  0
 64 65  2  0  0  0  0
  2 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 66 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0229897

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(=CC=C1OC(=O)C1=CC=CC=C1)C1=CC(=O)C2=C(O)C=C(OCC3=CC=CC=C3)C(C3C(OC4=CC(OC(=O)C5=CC=CC=C5)=CC(O)=C4C3=O)C3=CC=C(OCC4=CC=CC=C4)C=C3)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C58H40O13/c59-42-27-39(23-26-46(42)71-58(65)38-19-11-4-12-20-38)47-30-44(61)50-45(62)31-48(67-33-35-15-7-2-8-16-35)52(56(50)69-47)53-54(63)51-43(60)28-41(68-57(64)37-17-9-3-10-18-37)29-49(51)70-55(53)36-21-24-40(25-22-36)66-32-34-13-5-1-6-14-34/h1-31,53,55,59-60,62H,32-33H2

> <INCHI_KEY>
BLTQSYGOBBMMHU-UHFFFAOYSA-N

> <FORMULA>
C58H40O13

> <MOLECULAR_WEIGHT>
944.945

> <EXACT_MASS>
944.246891348

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
98.23090356617077

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{8-[7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxo-4H-chromen-2-yl}-2-hydroxyphenyl benzoate

> <JCHEM_LOGP>
13.262512112666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.25256111872864

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.18339911755526

> <JCHEM_PKA_STRONGEST_BASIC>
-4.380005258528457

> <JCHEM_POLAR_SURFACE_AREA>
184.35

> <JCHEM_REFRACTIVITY>
262.62989999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{8-[7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxochromen-2-yl}-2-hydroxyphenyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0      -4.643  -7.875   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.017  -9.282   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.485  -9.443   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.580  -8.197   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.206  -6.790   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.301  -5.544   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.927  -4.137   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.231  -5.705   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.857  -7.112   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.048  -8.358   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.389  -7.273   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.294  -6.027   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.825  -6.188   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.730  -4.942   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.262  -5.103   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.888  -6.510   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.420  -6.671   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.046  -8.078   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.141  -9.324   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.768 -10.730   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.862 -11.976   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.331 -11.815   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.704 -10.408   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.610  -9.163   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.983  -7.756   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.452  -7.595   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      10.241  -6.636   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  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       1.136  -4.459   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -0.198  -3.689   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -4.922 -10.527   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -4.295 -11.934   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -5.201 -13.180   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -6.732 -13.019   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -7.358 -11.612   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -6.453 -10.367   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   66                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   64                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   27                                                  
CONECT   13   12   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   16   26                                                       
CONECT   26   25   13                                                       
CONECT   27   12   28   64                                                  
CONECT   28   27   29   63                                                  
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   29   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   63                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   62                                                  
CONECT   46   45   47   61                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   59                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   53                                                       
CONECT   59   49   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   46                                                       
CONECT   62   45   63                                                       
CONECT   63   62   28   41                                                  
CONECT   64   27    8   65                                                  
CONECT   65   64                                                            
CONECT   66    2   67   71                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   66                                                       
MASTER        0    0    0    0    0    0    0    0   71    0  160    0
END

View in JSmol

Synonyms

Value	Source
3-{2-[4-(benzoyloxy)-3-hydroxyphenyl]-7-(benzyloxy)-5-hydroxy-4-oxo-4H-chromen-8-yl}-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl benzoic acid	Generator

Chemical Formula

C₅₈H₄₀O₁₃

Average Mass

944.9450 Da

Monoisotopic Mass

944.24689 Da

IUPAC Name

4-{8-[7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxo-4H-chromen-2-yl}-2-hydroxyphenyl benzoate

Traditional Name

4-{8-[7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxochromen-2-yl}-2-hydroxyphenyl benzoate

CAS Registry Number

Not Available

SMILES

OC1=CC(=CC=C1OC(=O)C1=CC=CC=C1)C1=CC(=O)C2=C(O)C=C(OCC3=CC=CC=C3)C(C3C(OC4=CC(OC(=O)C5=CC=CC=C5)=CC(O)=C4C3=O)C3=CC=C(OCC4=CC=CC=C4)C=C3)=C2O1

InChI Identifier

InChI=1S/C58H40O13/c59-42-27-39(23-26-46(42)71-58(65)38-19-11-4-12-20-38)47-30-44(61)50-45(62)31-48(67-33-35-15-7-2-8-16-35)52(56(50)69-47)53-54(63)51-43(60)28-41(68-57(64)37-17-9-3-10-18-37)29-49(51)70-55(53)36-21-24-40(25-22-36)66-32-34-13-5-1-6-14-34/h1-31,53,55,59-60,62H,32-33H2

InChI Key

BLTQSYGOBBMMHU-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

Not Available

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

Bi- and polyflavonoid skeleton
Depside backbone
Pyranoisoflavonoid
Isoflavanone
3'-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Flavanone
5-hydroxyflavonoid
Hydroxyisoflavonoid
Flavan
Isoflavan
Isoflavonoid skeleton
Isoflavonoid
Stilbene
Chromone
Phenol ester
Benzopyran
1-benzopyran
Chromane
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Aryl alkyl ketone
Aryl ketone
Phenol ether
Alkyl aryl ether
Phenol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyran
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Vinylogous acid
Heteroaromatic compound
Ketone
Carboxylic acid ester
Ether
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
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	13.26	ChemAxon
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	184.35 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	262.63 m³·mol⁻¹	ChemAxon
Polarizability	98.23 Å³	ChemAxon
Number of Rings	10	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

162900946

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-{8-[7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxochromen-2-yl}-2-hydroxyphenyl benzoate (NP0229897)

MOL for NP0229897 (4-{8-[7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxochromen-2-yl}-2-hydroxyphenyl benzoate)

3D MOL for NP0229897 (4-{8-[7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxochromen-2-yl}-2-hydroxyphenyl benzoate)

3D SDF for NP0229897 (4-{8-[7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxochromen-2-yl}-2-hydroxyphenyl benzoate)

3D-SDF for NP0229897 (4-{8-[7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxochromen-2-yl}-2-hydroxyphenyl benzoate)

PDB for NP0229897 (4-{8-[7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxochromen-2-yl}-2-hydroxyphenyl benzoate)

3D PDB for NP0229897 (4-{8-[7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxochromen-2-yl}-2-hydroxyphenyl benzoate)

SMILES for NP0229897 (4-{8-[7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxochromen-2-yl}-2-hydroxyphenyl benzoate)

INCHI for NP0229897 (4-{8-[7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxochromen-2-yl}-2-hydroxyphenyl benzoate)

Structure for NP0229897 (4-{8-[7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxochromen-2-yl}-2-hydroxyphenyl benzoate)

3D Structure for NP0229897 (4-{8-[7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxochromen-2-yl}-2-hydroxyphenyl benzoate)