NP-MRD: Showing NP-Card for 4',4''-Dihydroxyanigorootin (NP0137108)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-05-30 16:41:55 UTC

Updated at

2022-05-30 16:41:55 UTC

NP-MRD ID

NP0137108

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4',4''-Dihydroxyanigorootin

Description

4',4''-Dihydroxyanigorootin belongs to the class of organic compounds known as isoflavans. These are polycyclic compounds with a structure based on the 3-phenyl-3,4-dihydro-2H-1-benzopyran skeleton. 4',4''-Dihydroxyanigorootin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 4',4''-dihydroxyanigorootin has been detected, but not quantified in, fruits. This could make 4',4''-dihydroxyanigorootin a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241211292D          

 46 55  0  0  0  0            999 V2000
   -2.4944   -1.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944   -2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -2.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633   -2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633   -1.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -2.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -1.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678    1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471    1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633    1.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756    1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756    2.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678    2.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471    2.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    2.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    2.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240    0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6431   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6431   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240   -1.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944    0.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633   -0.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756    0.6314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040   -0.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445    1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3621    0.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621   -0.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 29  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  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 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 36  1  0  0  0  0
 13 35  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 20 21  1  0  0  0  0
 20 38  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 39  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  2  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 45  1  0  0  0  0
 33 34  2  0  0  0  0
 39 40  2  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 46  1  0  0  0  0
 43 44  2  0  0  0  0
M  END

     RDKit          3D

 68 77  0  0  0  0  0  0  0  0999 V2000
    3.8154    1.5284   -0.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9829    0.6102   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746   -0.7148    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759   -1.1381    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555   -0.2223   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4859   -0.3931   -1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5377    0.4372   -1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9372    1.4709   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    2.3200   -1.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2162    1.6380    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1596    0.8170    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750   -2.4332    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865   -3.3011    0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -2.8948    0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6800   -3.7994    1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -3.4551    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266   -2.1651    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216   -1.2740    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -1.6171    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311    0.0627    0.0005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6914    0.1714   -0.7284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1545    1.5499   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412    2.5058   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779    3.8322   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6447    4.2185    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214    3.2485    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046    3.6172    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9115    2.6840    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6738    1.3263    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7397    0.3532    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6951   -0.7141    1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7589   -1.5740    1.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8847   -1.4068    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9559   -2.2867    0.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9494   -0.3482   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8750    0.5061   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.9455    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965    1.9190   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0729   -0.4284   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129   -1.2528   -0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640   -0.8918   -0.3967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6872   -1.7602   -1.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -1.7111    0.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    2.1533   -0.8924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188    0.8099   -0.8611 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4506    0.3346   -2.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1776   -1.2068   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0959    0.2859   -2.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5292    2.2050   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    2.4562    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6253    0.9749    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167   -2.7044    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929   -4.3006    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227   -4.7987    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476   -4.1342    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492    0.6954    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710    0.2105   -1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769    4.6028   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831    5.2676    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1220    4.6558    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9261    2.9219    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8295   -0.8624    2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7588   -2.4292    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0184   -3.1147    0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8332   -0.2179   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9610    1.3423   -0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145   -1.3102   -2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027   -0.4917   -2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  2  0
  5 11  1  0
 11 10  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
  2 45  1  0
 45 46  1  6
 45 44  1  0
 44 23  1  0
 23 22  2  0
 22 21  1  0
 21 20  1  0
 20 18  1  0
 18 19  2  0
 19 14  1  0
 14 13  1  0
 13 12  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 43  1  0
 43 41  1  0
 41 42  1  6
 41 39  1  0
 39 40  2  0
 39 37  1  0
 37 29  2  0
 29 28  1  0
 28 27  2  0
 27 26  1  0
 26 25  1  0
 25 24  2  0
 26 38  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 10  8  1  0
 12  4  1  0
 38 37  1  0
 36 30  1  0
 19  3  1  0
 20 45  1  0
 17 18  1  0
 24 23  1  0
 38 22  1  0
 41 21  1  0
  9 49  1  0
  7 48  1  0
  6 47  1  0
 11 51  1  0
 10 50  1  0
 46 68  1  0
 21 57  1  6
 20 56  1  1
 13 53  1  0
 12 52  1  0
 15 54  1  0
 16 55  1  0
 42 67  1  0
 28 61  1  0
 27 60  1  0
 25 59  1  0
 24 58  1  0
 31 62  1  0
 32 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
M  END


  Mrv0541 02241211292D          

 46 55  0  0  0  0            999 V2000
   -2.4944   -1.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944   -2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -2.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633   -2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633   -1.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -2.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -1.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678    1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471    1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633    1.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756    1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756    2.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678    2.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471    2.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    2.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    2.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240    0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6431   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6431   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240   -1.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944    0.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633   -0.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756    0.6314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040   -0.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445    1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3621    0.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621   -0.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 29  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  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 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 36  1  0  0  0  0
 13 35  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 20 21  1  0  0  0  0
 20 38  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 39  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  2  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 45  1  0  0  0  0
 33 34  2  0  0  0  0
 39 40  2  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 46  1  0  0  0  0
 43 44  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0137108

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)C1=C2C(=O)C3(O)OC4=C5C6C3C3=C2C(C=C1)=CC=C3OC6(O)C(=O)C1=C(C=CC(C=C4)=C51)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H22O8/c39-21-9-1-17(2-10-21)23-13-5-19-7-15-25-31-27(19)29(23)35(41)37(43)33(31)34-32-26(45-37)16-8-20-6-14-24(18-3-11-22(40)12-4-18)30(28(20)32)36(42)38(34,44)46-25/h1-16,33-34,39-40,43-44H

> <INCHI_KEY>
MQHLUOTXEDJGPU-UHFFFAOYSA-N

> <FORMULA>
C38H22O8

> <MOLECULAR_WEIGHT>
606.5765

> <EXACT_MASS>
606.13146768

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
63.3898718206316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3,5,7,9,11,16(25),17,19(24),20,22-decaene-27,28-dione

> <ALOGPS_LOGP>
5.21

> <JCHEM_LOGP>
6.392456671333333

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.314852166609377

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.861609652031893

> <JCHEM_PKA_STRONGEST_BASIC>
-4.749074301056624

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
167.10840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3,5,7,9,11,16(25),17,19(24),20,22-decaene-27,28-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.656  -2.675   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.656  -4.221   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.319  -4.994   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.985  -4.221   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.985  -2.675   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.319  -1.905   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.648  -4.994   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.687  -4.221   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.687  -2.675   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.648  -1.905   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.648  -0.367   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.985   0.401   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.319  -0.367   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.008  -1.905   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.008  -0.367   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.687   0.401   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.687   1.933   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.648   2.698   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.985   1.933   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.335   0.401   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.335   1.933   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.008   2.698   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.008   4.231   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.687   4.994   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.648   4.231   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.651   2.698   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.651   4.231   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.335   4.994   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.993  -1.905   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.993  -0.367   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.325   0.418   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.667  -0.367   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.667  -1.905   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.325  -2.675   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.656   0.418   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.985  -1.145   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.008   1.179   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.674  -0.367   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.990   1.933   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.990   0.385   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.335  -0.385   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.670   0.385   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.670   1.933   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.335   2.698   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -10.009   0.401   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.009  -0.387   0.000  0.00  0.00           O+0
CONECT    1    2    6   29                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5   13                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    5    9   11                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   19   36                                             
CONECT   13    6   12   35                                                  
CONECT   14    9   15                                                       
CONECT   15   14   16   20   37                                             
CONECT   16   11   15   17                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   25                                                  
CONECT   19   12   18                                                       
CONECT   20   15   21   38                                                  
CONECT   21   20   22   26                                                  
CONECT   22   17   21   23                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   18   24                                                       
CONECT   26   21   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   23   27                                                       
CONECT   29    1   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   45                                                  
CONECT   33   32   34                                                       
CONECT   34   29   33                                                       
CONECT   35   13                                                            
CONECT   36   12                                                            
CONECT   37   15                                                            
CONECT   38   20                                                            
CONECT   39   26   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   39   43                                                       
CONECT   45   32                                                            
CONECT   46   42                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₂₂O₈

Average Mass

606.5765 Da

Monoisotopic Mass

606.13147 Da

IUPAC Name

1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3,5,7,9,11,16(25),17,19(24),20,22-decaene-27,28-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1=C2C(=O)C3(O)OC4=C5C6C3C3=C2C(C=C1)=CC=C3OC6(O)C(=O)C1=C(C=CC(C=C4)=C51)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C38H22O8/c39-21-9-1-17(2-10-21)23-13-5-19-7-15-25-31-27(19)29(23)35(41)37(43)33(31)34-32-26(45-37)16-8-20-6-14-24(18-3-11-22(40)12-4-18)30(28(20)32)36(42)38(34,44)46-25/h1-16,33-34,39-40,43-44H

InChI Key

MQHLUOTXEDJGPU-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 isoflavans. These are polycyclic compounds with a structure based on the 3-phenyl-3,4-dihydro-2H-1-benzopyran skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

Isoflavans

Alternative Parents

Not Available

Substituents

Not Available

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	5.21	ALOGPS
logP	6.39	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	8.86	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	167.11 m³·mol⁻¹	ChemAxon
Polarizability	63.39 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	No	ChemAxon

External Links

HMDB ID

HMDB0039973

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB019641

KNApSAcK ID

Not Available

Chemspider ID

20056932

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22297174

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 4',4''-Dihydroxyanigorootin (NP0137108)

MOL for NP0137108 (4',4''-Dihydroxyanigorootin)

3D MOL for NP0137108 (4',4''-Dihydroxyanigorootin)

3D SDF for NP0137108 (4',4''-Dihydroxyanigorootin)

3D-SDF for NP0137108 (4',4''-Dihydroxyanigorootin)

PDB for NP0137108 (4',4''-Dihydroxyanigorootin)

3D PDB for NP0137108 (4',4''-Dihydroxyanigorootin)

SMILES for NP0137108 (4',4''-Dihydroxyanigorootin)

INCHI for NP0137108 (4',4''-Dihydroxyanigorootin)

Structure for NP0137108 (4',4''-Dihydroxyanigorootin)

3D Structure for NP0137108 (4',4''-Dihydroxyanigorootin)