NP-MRD: Showing NP-Card for 3-[7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-6-yl]-2-(2-hydroxy-4-methoxyphenyl)-4h-chromen-7-ol (NP0196630)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 14:45:13 UTC

Updated at

2022-09-04 14:45:13 UTC

NP-MRD ID

NP0196630

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-6-yl]-2-(2-hydroxy-4-methoxyphenyl)-4h-chromen-7-ol

Description

3-[7-Hydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-2-(2-hydroxy-4-methoxyphenyl)-4H-chromen-7-ol belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. 3-[7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-6-yl]-2-(2-hydroxy-4-methoxyphenyl)-4h-chromen-7-ol is found in Dalbergia odorifera. Based on a literature review very few articles have been published on 3-[7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-2-(2-hydroxy-4-methoxyphenyl)-4H-chromen-7-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042216452D          

 40 45  0  0  0  0            999 V2000
   -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 O   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
   -2.8579   -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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   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
   -6.4302   -3.7125    0.0000 C   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
   -7.1447   -2.4750    0.0000 O   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
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    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
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   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 O   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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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 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
  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  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  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 28  1  0  0  0  0
 11 28  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  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
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
  7 37  1  0  0  0  0
  6 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
  3 40  1  0  0  0  0
M  END

     RDKit          3D

 68 73  0  0  0  0  0  0  0  0999 V2000
   -5.8810    5.3985   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9476    4.7953   -0.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073    3.5000   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9522    2.6016   -1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5174    1.3053   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711    0.8393   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056   -0.5684   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909   -0.9964   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -0.0941   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   -0.3787    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398    0.3710    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641    1.4194   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973    1.7151   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779    0.9553   -1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164    1.2933   -2.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209    2.2261    0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460    2.3200    1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    0.9192    1.7279 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6986    0.3496    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553    1.0113   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3379    0.4829   -0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8857   -0.7353   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9683   -1.2627   -1.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5097   -0.5448   -2.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3323   -1.4003    0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2550   -0.8592    1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7366   -1.5611    2.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699    0.0455    1.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291   -2.4747   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074   -3.3206   -0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6458   -4.7099   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131   -5.5762   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9964   -5.0676   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1155   -5.9133   -0.7364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1770   -3.7090   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864   -2.8257   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3101   -1.4800   -0.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116    1.7069    0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789    1.3106    1.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5765    3.0314    0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732    5.3211   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6094    6.4884   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8828    5.0024   -1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6938    2.9774   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8930    0.6482   -1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -1.2123    1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970    2.5485   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530    2.0748   -2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    2.9217    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546    2.8143    2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512    1.0294    2.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680    1.9611   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7802    0.9988   -1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4011   -1.0430   -2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7320    0.4836   -1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7439   -0.4236   -3.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7527   -2.3512    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1205   -2.4396    2.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171    0.1105    2.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816   -1.0404    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885   -2.7544    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -2.5428   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636   -5.1517   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943   -6.6523   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5673   -6.3107    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1524   -3.2483   -0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648    1.9761    2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954    3.6941    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 23 22  1  0
 22 21  2  0
 21 20  1  0
 20 19  2  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 12  1  0
 12 11  2  0
 11 28  1  0
 11 10  1  0
 10  9  2  0
  9 14  1  0
 14 15  1  0
 14 13  2  0
  9  8  1  0
  8  7  2  0
  7 37  1  0
 37 36  1  0
 36 35  2  0
 35 33  1  0
 33 34  1  0
 33 32  2  0
 32 31  1  0
 31 30  2  0
 30 29  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  1  0
  3 40  1  0
 40 38  2  0
 38 39  1  0
 19 26  1  0
 26 27  1  0
 26 25  2  0
 25 22  1  0
 28 18  1  0
 29  8  1  0
 38  6  1  0
 13 12  1  0
 30 36  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 21 53  1  0
 20 52  1  0
 18 51  1  1
 17 49  1  0
 17 50  1  0
 28 59  1  0
 28 60  1  0
 10 46  1  0
 15 48  1  0
 13 47  1  0
 35 66  1  0
 34 65  1  0
 32 64  1  0
 31 63  1  0
 29 61  1  0
 29 62  1  0
  5 45  1  0
  4 44  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 40 68  1  0
 39 67  1  0
 27 58  1  0
 25 57  1  0
M  END


  Mrv1652309042216452D          

 40 45  0  0  0  0            999 V2000
   -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 O   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
   -2.8579   -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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   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
   -6.4302   -3.7125    0.0000 C   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
   -7.1447   -2.4750    0.0000 O   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
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    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
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   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 O   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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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 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
  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  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  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 28  1  0  0  0  0
 11 28  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  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
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
  7 37  1  0  0  0  0
  6 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
  3 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0196630

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C2COC3=C(C2)C=C(C(O)=C3)C2=C(OC3=CC(O)=CC=C3C2)C2=CC=C(OC)C=C2O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H28O8/c1-37-21-5-7-23(27(34)13-21)19-9-18-11-25(29(36)15-30(18)39-16-19)26-10-17-3-4-20(33)12-31(17)40-32(26)24-8-6-22(38-2)14-28(24)35/h3-8,11-15,19,33-36H,9-10,16H2,1-2H3

> <INCHI_KEY>
HXDYGXYRNIPKRC-UHFFFAOYSA-N

> <FORMULA>
C32H28O8

> <MOLECULAR_WEIGHT>
540.568

> <EXACT_MASS>
540.178417862

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
57.53885078358863

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-2-(2-hydroxy-4-methoxyphenyl)-4H-chromen-7-ol

> <JCHEM_LOGP>
5.563872770333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.03210352638005

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.44222545870685

> <JCHEM_PKA_STRONGEST_BASIC>
-4.321762503038594

> <JCHEM_POLAR_SURFACE_AREA>
117.84000000000002

> <JCHEM_REFRACTIVITY>
150.37539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-2-(2-hydroxy-4-methoxyphenyl)-4H-chromen-7-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   38                                                  
CONECT    7    6    8   37                                                  
CONECT    8    7    9   29                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   28                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   12   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25   19   27                                                  
CONECT   27   26                                                            
CONECT   28   18   11                                                       
CONECT   29    8   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   30   37                                                  
CONECT   37   36    7                                                       
CONECT   38    6   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    3                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₂₈O₈

Average Mass

540.5680 Da

Monoisotopic Mass

540.17842 Da

IUPAC Name

3-[7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-2-(2-hydroxy-4-methoxyphenyl)-4H-chromen-7-ol

Traditional Name

3-[7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-2-(2-hydroxy-4-methoxyphenyl)-4H-chromen-7-ol

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C2COC3=C(C2)C=C(C(O)=C3)C2=C(OC3=CC(O)=CC=C3C2)C2=CC=C(OC)C=C2O)C(O)=C1

InChI Identifier

InChI=1S/C32H28O8/c1-37-21-5-7-23(27(34)13-21)19-9-18-11-25(29(36)15-30(18)39-16-19)26-10-17-3-4-20(33)12-31(17)40-32(26)24-8-6-22(38-2)14-28(24)35/h3-8,11-15,19,33-36H,9-10,16H2,1-2H3

InChI Key

HXDYGXYRNIPKRC-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
Dalbergia odorifera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Pyranoisoflavonoids

Direct Parent

Pyranoisoflavonoids

Alternative Parents

Substituents

Pyranoisoflavonoid
Linear 1,7-diphenylheptane skeleton
4p-methoxyflavonoid-skeleton
4p-methoxyisoflavonoid
7-hydroxyflavonoid
Hydroxyisoflavonoid
Hydroxyflavonoid
Isoflavanol
Isoflav-2-ene skeleton
Isoflavan
Stilbene
Chromane
Benzopyran
1-benzopyran
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Organoheterocyclic compound
Oxacycle
Ether
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.56	ChemAxon
pKa (Strongest Acidic)	8.44	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	117.84 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	150.38 m³·mol⁻¹	ChemAxon
Polarizability	57.54 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

73821018

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-6-yl]-2-(2-hydroxy-4-methoxyphenyl)-4h-chromen-7-ol (NP0196630)

MOL for NP0196630 (3-[7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-6-yl]-2-(2-hydroxy-4-methoxyphenyl)-4h-chromen-7-ol)

3D MOL for NP0196630 (3-[7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-6-yl]-2-(2-hydroxy-4-methoxyphenyl)-4h-chromen-7-ol)

3D SDF for NP0196630 (3-[7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-6-yl]-2-(2-hydroxy-4-methoxyphenyl)-4h-chromen-7-ol)

3D-SDF for NP0196630 (3-[7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-6-yl]-2-(2-hydroxy-4-methoxyphenyl)-4h-chromen-7-ol)

PDB for NP0196630 (3-[7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-6-yl]-2-(2-hydroxy-4-methoxyphenyl)-4h-chromen-7-ol)

3D PDB for NP0196630 (3-[7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-6-yl]-2-(2-hydroxy-4-methoxyphenyl)-4h-chromen-7-ol)

SMILES for NP0196630 (3-[7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-6-yl]-2-(2-hydroxy-4-methoxyphenyl)-4h-chromen-7-ol)

INCHI for NP0196630 (3-[7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-6-yl]-2-(2-hydroxy-4-methoxyphenyl)-4h-chromen-7-ol)

Structure for NP0196630 (3-[7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-6-yl]-2-(2-hydroxy-4-methoxyphenyl)-4h-chromen-7-ol)

3D Structure for NP0196630 (3-[7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-6-yl]-2-(2-hydroxy-4-methoxyphenyl)-4h-chromen-7-ol)