NP-MRD: Showing NP-Card for 5,6'-dihydroxy-2-(4-hydroxyphenyl)-7,8'-dimethoxy-2'-(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione (NP0314650)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 12:51:19 UTC

Updated at

2022-09-11 12:51:19 UTC

NP-MRD ID

NP0314650

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,6'-dihydroxy-2-(4-hydroxyphenyl)-7,8'-dimethoxy-2'-(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione

Description

5,6'-Dihydroxy-2-(4-hydroxyphenyl)-7,8'-dimethoxy-2'-(4-methoxyphenyl)-4H,4'H-[3,7'-bichromene]-4,4'-dione belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone. 5,6'-dihydroxy-2-(4-hydroxyphenyl)-7,8'-dimethoxy-2'-(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione is found in Stephania tetrandra. Based on a literature review very few articles have been published on 5,6'-dihydroxy-2-(4-hydroxyphenyl)-7,8'-dimethoxy-2'-(4-methoxyphenyl)-4H,4'H-[3,7'-bichromene]-4,4'-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112214512D          

 43 48  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
    2.1434   -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
    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
    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
    5.0013   -0.4125    0.0000 O   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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4803   -0.8963    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
    7.8592   -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
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   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
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   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
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    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
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  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
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 16 35  1  0  0  0  0
 35 36  2  0  0  0  0
 15 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  2  0  0  0  0
 11 40  1  0  0  0  0
 40 41  1  0  0  0  0
  7 41  1  0  0  0  0
  6 42  1  0  0  0  0
 42 43  2  0  0  0  0
  3 43  1  0  0  0  0
M  END

     RDKit          3D

 67 72  0  0  0  0  0  0  0  0999 V2000
    8.3090    1.6759   -3.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4699    0.7292   -2.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3770    0.3243   -1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1371    0.8450   -1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    0.4559   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.4723    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015   -0.8590    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780   -1.7607    1.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154   -2.1062    2.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825   -2.9172    3.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445   -1.5038    2.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -1.7799    2.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499   -1.1560    2.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538   -1.4398    3.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -0.2751    1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312    0.4115    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180   -0.3444    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741   -1.7940    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528   -2.4123   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248   -3.8069   -0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308   -4.5867   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210   -5.9684   -0.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666   -3.9720    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727   -2.5871    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9791    0.3073   -0.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427    1.5942   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2835    2.1910   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4816    3.5406   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6358    4.1348   -1.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6503    3.3687   -1.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    4.3047    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205    3.7593    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020    4.5890    1.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692    2.4030    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458    1.7870    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    2.3887    1.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572    0.0158    0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100    0.9214   -0.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    0.5742   -1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138   -0.6048    1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396   -0.3177    0.5686 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3357   -0.9894    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649   -0.5939   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8568    2.5991   -2.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3196    1.9136   -3.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6335    1.2993   -3.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697    1.5796   -2.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    0.8610   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -2.2308    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -2.4823    3.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485   -2.1066    3.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532   -1.8297   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082   -4.2805   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2719   -6.3947   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571   -4.5841    0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6751   -2.0980    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0272    1.5575   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3145    3.1581   -2.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8663    2.4237   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5976    3.9345   -1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6170    5.3900    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    4.4111    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    0.3824   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241    1.4519   -2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981   -0.3047   -1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4467   -1.7196    1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4293   -1.0049   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 42  1  0
 42 43  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  2  0
 40 41  1  0
 15 16  1  0
 16 17  2  0
 17 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 43  3  1  0
 41  7  1  0
 35 16  1  0
 24 18  1  0
 40 11  1  0
 34 26  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  5 48  1  0
 42 66  1  0
 43 67  1  0
  8 49  1  0
 12 50  1  0
 14 51  1  0
 39 63  1  0
 39 64  1  0
 39 65  1  0
 27 57  1  0
 30 58  1  0
 30 59  1  0
 30 60  1  0
 31 61  1  0
 33 62  1  0
 19 52  1  0
 20 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
M  END


  Mrv1652309112214512D          

 43 48  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
    2.1434   -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
    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
    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
    5.0013   -0.4125    0.0000 O   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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4803   -0.8963    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
    7.8592   -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
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   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
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   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
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    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
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  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
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 16 35  1  0  0  0  0
 35 36  2  0  0  0  0
 15 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  2  0  0  0  0
 11 40  1  0  0  0  0
 40 41  1  0  0  0  0
  7 41  1  0  0  0  0
  6 42  1  0  0  0  0
 42 43  2  0  0  0  0
  3 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0314650

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=CC(O)=C(C(OC)=C2O1)C1=C(OC2=CC(OC)=CC(O)=C2C1=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H24O10/c1-39-19-10-6-16(7-11-19)25-15-22(35)21-14-24(37)28(33(41-3)32(21)42-25)29-30(38)27-23(36)12-20(40-2)13-26(27)43-31(29)17-4-8-18(34)9-5-17/h4-15,34,36-37H,1-3H3

> <INCHI_KEY>
OMSCDSVGCQUALL-UHFFFAOYSA-N

> <FORMULA>
C33H24O10

> <MOLECULAR_WEIGHT>
580.545

> <EXACT_MASS>
580.136946973

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
59.448549962380184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,6'-dihydroxy-2-(4-hydroxyphenyl)-7,8'-dimethoxy-2'-(4-methoxyphenyl)-4H,4'H-[3,7'-bichromene]-4,4'-dione

> <JCHEM_LOGP>
4.895902414666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.05827216007045

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.866351453493521

> <JCHEM_PKA_STRONGEST_BASIC>
-4.359272396119309

> <JCHEM_POLAR_SURFACE_AREA>
140.98

> <JCHEM_REFRACTIVITY>
157.66879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5,6'-dihydroxy-2-(4-hydroxyphenyl)-7,8'-dimethoxy-2'-(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.963  -1.673   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   42                                                  
CONECT    7    6    8   41                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   40                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   37                                                  
CONECT   16   15   17   35                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18                                                       
CONECT   25   17   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   26   35                                                  
CONECT   35   34   16   36                                                  
CONECT   36   35                                                            
CONECT   37   15   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   11   41                                                  
CONECT   41   40    7                                                       
CONECT   42    6   43                                                       
CONECT   43   42    3                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₂₄O₁₀

Average Mass

580.5450 Da

Monoisotopic Mass

580.13695 Da

IUPAC Name

5,6'-dihydroxy-2-(4-hydroxyphenyl)-7,8'-dimethoxy-2'-(4-methoxyphenyl)-4H,4'H-[3,7'-bichromene]-4,4'-dione

Traditional Name

5,6'-dihydroxy-2-(4-hydroxyphenyl)-7,8'-dimethoxy-2'-(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=CC(=O)C2=CC(O)=C(C(OC)=C2O1)C1=C(OC2=CC(OC)=CC(O)=C2C1=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C33H24O10/c1-39-19-10-6-16(7-11-19)25-15-22(35)21-14-24(37)28(33(41-3)32(21)42-25)29-30(38)27-23(36)12-20(40-2)13-26(27)43-31(29)17-4-8-18(34)9-5-17/h4-15,34,36-37H,1-3H3

InChI Key

OMSCDSVGCQUALL-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Stephania tetrandra	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

7-O-methylisoflavones

Alternative Parents

Substituents

7-o-methylisoflavone
8-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
Flavone
Hydroxyflavonoid
Isoflavone
6-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyisoflavonoid
4'-hydroxyflavonoid
Chromone
1-benzopyran
Benzopyran
Anisole
Phenoxy compound
Methoxybenzene
Phenol ether
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Oxacycle
Organoheterocyclic compound
Ether
Organic oxide
Organic oxygen compound
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	4.9	ChemAxon
pKa (Strongest Acidic)	6.87	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	157.67 m³·mol⁻¹	ChemAxon
Polarizability	59.45 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

162966847

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,6'-dihydroxy-2-(4-hydroxyphenyl)-7,8'-dimethoxy-2'-(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione (NP0314650)

MOL for NP0314650 (5,6'-dihydroxy-2-(4-hydroxyphenyl)-7,8'-dimethoxy-2'-(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione)

3D MOL for NP0314650 (5,6'-dihydroxy-2-(4-hydroxyphenyl)-7,8'-dimethoxy-2'-(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione)

3D SDF for NP0314650 (5,6'-dihydroxy-2-(4-hydroxyphenyl)-7,8'-dimethoxy-2'-(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione)

3D-SDF for NP0314650 (5,6'-dihydroxy-2-(4-hydroxyphenyl)-7,8'-dimethoxy-2'-(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione)

PDB for NP0314650 (5,6'-dihydroxy-2-(4-hydroxyphenyl)-7,8'-dimethoxy-2'-(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione)

3D PDB for NP0314650 (5,6'-dihydroxy-2-(4-hydroxyphenyl)-7,8'-dimethoxy-2'-(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione)

SMILES for NP0314650 (5,6'-dihydroxy-2-(4-hydroxyphenyl)-7,8'-dimethoxy-2'-(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione)

INCHI for NP0314650 (5,6'-dihydroxy-2-(4-hydroxyphenyl)-7,8'-dimethoxy-2'-(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione)

Structure for NP0314650 (5,6'-dihydroxy-2-(4-hydroxyphenyl)-7,8'-dimethoxy-2'-(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione)

3D Structure for NP0314650 (5,6'-dihydroxy-2-(4-hydroxyphenyl)-7,8'-dimethoxy-2'-(4-methoxyphenyl)-[3,7'-bichromene]-4,4'-dione)