NP-MRD: Showing NP-Card for gnemonol D (NP0026148)

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Record Information

Version

1.0

Created at

2021-06-19 18:05:00 UTC

Updated at

2021-06-29 23:51:31 UTC

NP-MRD ID

NP0026148

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gnemonol D

Provided By

JEOL Database JEOL Logo

Description

gnemonol D is found in Gnetum gnemon. It was first documented in 2003 (Iliya, I., et al.). Based on a literature review very few articles have been published on 5-[(2S,3S)-6-[(2S,3S)-6-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120053D          

 84 91  0  0  0  0            999 V2000
    6.6035    1.8693   -4.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5113    1.4062   -4.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5609    0.1125   -3.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4667   -0.4028   -2.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    0.3740   -2.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259   -0.1492   -1.9839 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9966   -1.5893   -2.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321   -2.0411   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -3.3458   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047   -3.7178    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -5.0873    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806   -5.9089    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5785   -7.2588    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -7.5279    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859   -8.7932    1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575   -9.7939    1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297  -11.0131    1.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948   -9.5540    1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -8.2904    0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6919   -8.1326    0.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -2.7643    1.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -1.4573    1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353   -0.6066    2.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7256   -1.0934    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396    0.1830   -0.4708 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4861    1.4397   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101    2.5838    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548    3.7617    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    4.8174    1.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736    3.8056    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357    2.6869    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0844    1.5071   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937    2.8532    0.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291    4.1432    0.8430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1921    4.9232    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824    4.7641   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464    5.5139   -1.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1192    6.4315   -1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0700    7.1845   -1.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9433    6.6108    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9823    5.8601    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844    4.9183    0.9257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5999    5.6400    2.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422    7.0431    2.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798    7.7285    3.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    9.0904    3.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773    7.0444    4.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407    5.6558    4.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    5.0121    5.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    4.9485    3.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    1.6819   -3.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828    2.1977   -3.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    2.7754   -5.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4491   -0.4950   -3.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218   -1.4173   -2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    0.2695   -2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027   -4.0506   -1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623   -5.4131    2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124   -5.6056   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847   -6.7519    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478   -8.9957    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720  -11.6033    1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390  -10.3288    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621   -7.2401    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888   -3.0362    2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    0.2761    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    0.2689   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995    2.5675    0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    5.5480    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203    0.6586   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252    3.9058    1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814    4.0496   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4768    5.3678   -3.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0966    6.9359   -2.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5529    7.3330    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8559    6.0147    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926    5.6301    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083    7.6153    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169    9.4309    4.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487    7.5669    5.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3717    3.8615    3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    2.3112   -3.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    3.2108   -4.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
 43 50  2  0  0  0  0
 40 41  2  0  0  0  0
 50 48  1  0  0  0  0
 13 14  2  0  0  0  0
 48 47  2  0  0  0  0
 41 35  1  0  0  0  0
 47 45  1  0  0  0  0
 18 19  2  0  0  0  0
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 44 43  1  0  0  0  0
 35 36  2  0  0  0  0
 38 39  1  0  0  0  0
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 19 13  1  0  0  0  0
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 31 32  2  0  0  0  0
 26 25  1  0  0  0  0
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 24 25  1  0  0  0  0
 32 26  1  0  0  0  0
  8  7  1  0  0  0  0
 19 20  1  0  0  0  0
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  5  4  2  0  0  0  0
 14 15  1  0  0  0  0
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 27 28  1  0  0  0  0
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 28 30  2  0  0  0  0
  2 52  1  0  0  0  0
 31 30  1  0  0  0  0
 52 51  2  0  0  0  0
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  6  5  1  0  0  0  0
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 12 13  1  0  0  0  0
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 37 38  2  0  0  0  0
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 11 12  2  0  0  0  0
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  6 56  1  6  0  0  0
 34 35  1  0  0  0  0
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M  END

     RDKit          3D

 84 91  0  0  0  0  0  0  0  0999 V2000
    6.6035    1.8693   -4.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5113    1.4062   -4.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5609    0.1125   -3.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4667   -0.4028   -2.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    0.3740   -2.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259   -0.1492   -1.9839 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9966   -1.5893   -2.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321   -2.0411   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -3.3458   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047   -3.7178    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -5.0873    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7888   -3.0362    2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    0.2761    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    0.2689   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995    2.5675    0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    5.5480    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203    0.6586   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252    3.9058    1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814    4.0496   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4768    5.3678   -3.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0966    6.9359   -2.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5529    7.3330    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8559    6.0147    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926    5.6301    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4169    9.4309    4.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487    7.5669    5.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189    4.0533    5.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717    3.8615    3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    2.3112   -3.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    3.2108   -4.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
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 40 41  2  0
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 13 14  2  0
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 26 25  1  0
 25  6  1  0
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 19 20  1  0
 26 27  2  0
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 14 15  1  0
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 52 51  2  0
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  6  5  1  0
 16 17  1  0
 12 13  1  0
 24  8  2  0
 15 16  2  0
  8  9  1  0
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 33 31  1  0
 28 29  1  0
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 34 71  1  1
 42 43  1  0
  6 56  1  6
 34 35  1  0
 25 67  1  1
 16 18  1  0
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 52 84  1  0
 51 83  1  0
  9 57  1  0
 21 65  1  0
 23 66  1  0
  1 53  1  0
 29 69  1  0
M  END


  Mrv1652306192120053D          

 84 91  0  0  0  0            999 V2000
    6.6035    1.8693   -4.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5113    1.4062   -4.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5609    0.1125   -3.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4667   -0.4028   -2.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    0.3740   -2.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259   -0.1492   -1.9839 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9966   -1.5893   -2.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321   -2.0411   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -3.3458   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047   -3.7178    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -5.0873    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806   -5.9089    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5785   -7.2588    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -7.5279    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859   -8.7932    1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575   -9.7939    1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297  -11.0131    1.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948   -9.5540    1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -8.2904    0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6919   -8.1326    0.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -2.7643    1.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -1.4573    1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353   -0.6066    2.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7256   -1.0934    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396    0.1830   -0.4708 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4861    1.4397   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101    2.5838    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548    3.7617    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    4.8174    1.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736    3.8056    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357    2.6869    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0844    1.5071   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937    2.8532    0.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291    4.1432    0.8430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1921    4.9232    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824    4.7641   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464    5.5139   -1.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1192    6.4315   -1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0700    7.1845   -1.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9433    6.6108    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9823    5.8601    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844    4.9183    0.9257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5999    5.6400    2.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422    7.0431    2.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798    7.7285    3.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    9.0904    3.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773    7.0444    4.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407    5.6558    4.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    5.0121    5.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    4.9485    3.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    1.6819   -3.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828    2.1977   -3.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    2.7754   -5.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4491   -0.4950   -3.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2027   -4.0506   -1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623   -5.4131    2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6390  -10.3288    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621   -7.2401    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888   -3.0362    2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    0.2761    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    0.2689   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995    2.5675    0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    5.5480    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203    0.6586   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4768    5.3678   -3.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0966    6.9359   -2.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5529    7.3330    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8559    6.0147    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926    5.6301    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083    7.6153    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169    9.4309    4.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487    7.5669    5.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189    4.0533    5.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717    3.8615    3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    2.3112   -3.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    3.2108   -4.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
 43 50  2  0  0  0  0
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 51  5  1  0  0  0  0
  6  5  1  0  0  0  0
 16 17  1  0  0  0  0
 12 13  1  0  0  0  0
 24  8  2  0  0  0  0
 15 16  2  0  0  0  0
  8  9  1  0  0  0  0
 37 38  2  0  0  0  0
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 34 33  1  0  0  0  0
  2  1  1  0  0  0  0
 33 31  1  0  0  0  0
 28 29  1  0  0  0  0
 10 11  1  0  0  0  0
 38 40  1  0  0  0  0
 34 71  1  1  0  0  0
 42 43  1  0  0  0  0
  6 56  1  6  0  0  0
 34 35  1  0  0  0  0
 25 67  1  1  0  0  0
 16 18  1  0  0  0  0
 42 77  1  6  0  0  0
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  3 54  1  0  0  0  0
 52 84  1  0  0  0  0
 51 83  1  0  0  0  0
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 21 65  1  0  0  0  0
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  1 53  1  0  0  0  0
 29 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026148

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]1([H])OC2=C(C(O[H])=C([H])C(\C([H])=C(/[H])C3=C([H])C([H])=C(O[H])C([H])=C3O[H])=C2[H])[C@]1([H])C1=C([H])C(O[H])=C2C(O[C@]([H])(C3=C([H])C([H])=C(O[H])C([H])=C3[H])[C@@]2([H])C2=C([H])C(O[H])=C([H])C(O[H])=C2[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H32O10/c43-27-8-4-23(5-9-27)41-37(25-15-30(46)19-31(47)16-25)40-34(50)17-26(18-36(40)52-41)38-39-33(49)13-21(1-2-22-3-12-29(45)20-32(22)48)14-35(39)51-42(38)24-6-10-28(44)11-7-24/h1-20,37-38,41-50H/b2-1+/t37-,38-,41+,42+/m0/s1

> <INCHI_KEY>
PPXPPHWJBRUHOB-LCCNWPCHSA-N

> <FORMULA>
C42H32O10

> <MOLECULAR_WEIGHT>
696.708

> <EXACT_MASS>
696.19954723

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
75.66896791230593

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2S,3S)-6-[(2S,3S)-6-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
8.215032732

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.838684690220662

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.436483493560436

> <JCHEM_PKA_STRONGEST_BASIC>
-5.511068258367756

> <JCHEM_POLAR_SURFACE_AREA>
180.29999999999998

> <JCHEM_REFRACTIVITY>
194.60439999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2S,3S)-6-[(2S,3S)-6-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 91  0  0  0  0  0  0  0  0999 V2000
    6.6035    1.8693   -4.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5113    1.4062   -4.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5609    0.1125   -3.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4667   -0.4028   -2.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    0.3740   -2.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259   -0.1492   -1.9839 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9966   -1.5893   -2.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321   -2.0411   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3824    4.7641   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464    5.5139   -1.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6422    7.0431    2.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798    7.7285    3.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    9.0904    3.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2407    5.6558    4.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    5.0121    5.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    4.9485    3.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    1.6819   -3.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828    2.1977   -3.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    2.7754   -5.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4491   -0.4950   -3.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218   -1.4173   -2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    0.2695   -2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027   -4.0506   -1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623   -5.4131    2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124   -5.6056   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847   -6.7519    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478   -8.9957    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720  -11.6033    1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390  -10.3288    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621   -7.2401    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888   -3.0362    2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    0.2761    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    0.2689   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995    2.5675    0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    5.5480    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203    0.6586   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252    3.9058    1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814    4.0496   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4768    5.3678   -3.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0966    6.9359   -2.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5529    7.3330    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8559    6.0147    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926    5.6301    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083    7.6153    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169    9.4309    4.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487    7.5669    5.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189    4.0533    5.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717    3.8615    3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    2.3112   -3.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    3.2108   -4.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
 43 50  2  0
 40 41  2  0
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 31 30  1  0
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 29 69  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  O   UNK     0       6.604   1.869  -4.836  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.511   1.406  -4.164  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.561   0.113  -3.662  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.467  -0.403  -2.965  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.314   0.374  -2.772  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.126  -0.149  -1.984  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.997  -1.589  -2.140  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.632  -2.041  -0.899  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.237  -3.346  -0.661  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.905  -3.718   0.648  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.500  -5.087   1.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.181  -5.909   0.185  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.579  -7.259   0.603  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.948  -7.528   0.738  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.386  -8.793   1.136  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.458  -9.794   1.397  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.930 -11.013   1.785  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.095  -9.554   1.263  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.338  -8.290   0.863  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.692  -8.133   0.730  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.021  -2.764   1.679  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.433  -1.457   1.410  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.535  -0.607   2.467  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.726  -1.093   0.109  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.240   0.183  -0.471  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.486   1.440  -0.081  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.210   2.584   0.316  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.555   3.762   0.679  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.335   4.817   1.034  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.174   3.806   0.654  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.536   2.687   0.247  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.084   1.507  -0.122  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.894   2.853   0.213  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.129   4.143   0.843  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.192   4.923   0.089  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.382   4.764  -1.293  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.346   5.514  -1.972  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.119   6.431  -1.269  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.070   7.184  -1.892  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.943   6.611   0.097  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.982   5.860   0.775  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.784   4.918   0.926  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.600   5.640   2.246  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.642   7.043   2.273  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.480   7.729   3.474  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.526   9.090   3.435  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.277   7.044   4.666  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.241   5.656   4.645  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.042   5.012   5.830  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.402   4.949   3.454  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.287   1.682  -3.286  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.383   2.198  -3.982  0.00  0.00           C+0
HETATM   53  H   UNK     0       6.423   2.775  -5.134  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.449  -0.495  -3.811  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.522  -1.417  -2.575  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.211   0.270  -2.427  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.203  -4.051  -1.485  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.762  -5.413   2.006  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.512  -5.606  -0.804  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.685  -6.752   0.542  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.448  -8.996   1.244  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.172 -11.603   1.932  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.639 -10.329   1.458  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.862  -7.240   0.383  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.789  -3.036   2.707  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.786   0.276   2.148  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.293   0.269  -0.169  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.300   2.567   0.334  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.779   5.548   1.354  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.520   0.659  -0.432  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.525   3.906   1.841  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.781   4.050  -1.853  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.477   5.368  -3.039  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.097   6.936  -2.830  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.553   7.333   0.632  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.856   6.015   1.845  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.693   5.630   0.094  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.808   7.615   1.362  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.417   9.431   4.339  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.149   7.567   5.608  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.019   4.053   5.673  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.372   3.861   3.461  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.410   2.311  -3.143  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.337   3.211  -4.369  0.00  0.00           H+0
CONECT    1    2   53                                                       
CONECT    2    3   52    1                                                  
CONECT    3    4    2   54                                                  
CONECT    4    5    3   55                                                  
CONECT    5    4   51    6                                                  
CONECT    6   25    7    5   56                                             
CONECT    7    6    8                                                       
CONECT    8    7   24    9                                                  
CONECT    9    8   10   57                                                  
CONECT   10    9   21   11                                                  
CONECT   11   12   10   58                                                  
CONECT   12   13   11   59                                                  
CONECT   13   14   19   12                                                  
CONECT   14   13   15   60                                                  
CONECT   15   14   16   61                                                  
CONECT   16   17   15   18                                                  
CONECT   17   16   62                                                       
CONECT   18   19   16   63                                                  
CONECT   19   18   13   20                                                  
CONECT   20   19   64                                                       
CONECT   21   10   22   65                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22   66                                                       
CONECT   24   25    8   22                                                  
CONECT   25   26    6   24   67                                             
CONECT   26   25   32   27                                                  
CONECT   27   26   28   68                                                  
CONECT   28   27   30   29                                                  
CONECT   29   28   69                                                       
CONECT   30   28   31   42                                                  
CONECT   31   32   30   33                                                  
CONECT   32   31   26   70                                                  
CONECT   33   34   31                                                       
CONECT   34   42   33   71   35                                             
CONECT   35   41   36   34                                                  
CONECT   36   35   37   72                                                  
CONECT   37   36   38   73                                                  
CONECT   38   39   37   40                                                  
CONECT   39   38   74                                                       
CONECT   40   41   38   75                                                  
CONECT   41   40   35   76                                                  
CONECT   42   30   34   43   77                                             
CONECT   43   50   44   42                                                  
CONECT   44   45   43   78                                                  
CONECT   45   47   44   46                                                  
CONECT   46   45   79                                                       
CONECT   47   48   45   80                                                  
CONECT   48   50   47   49                                                  
CONECT   49   48   81                                                       
CONECT   50   43   48   82                                                  
CONECT   51   52    5   83                                                  
CONECT   52    2   51   84                                                  
CONECT   53    1                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    6                                                            
CONECT   57    9                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   23                                                            
CONECT   67   25                                                            
CONECT   68   27                                                            
CONECT   69   29                                                            
CONECT   70   32                                                            
CONECT   71   34                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   39                                                            
CONECT   75   40                                                            
CONECT   76   41                                                            
CONECT   77   42                                                            
CONECT   78   44                                                            
CONECT   79   46                                                            
CONECT   80   47                                                            
CONECT   81   49                                                            
CONECT   82   50                                                            
CONECT   83   51                                                            
CONECT   84   52                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  182    0
END

RDKit          3D

84 91  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₃₂O₁₀

Average Mass

696.7080 Da

Monoisotopic Mass

696.19955 Da

IUPAC Name

5-[(2S,3S)-6-[(2S,3S)-6-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

Traditional Name

5-[(2S,3S)-6-[(2S,3S)-6-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]1([H])OC2=C(C(O[H])=C([H])C(\C([H])=C(/[H])C3=C([H])C([H])=C(O[H])C([H])=C3O[H])=C2[H])[C@]1([H])C1=C([H])C(O[H])=C2C(O[C@]([H])(C3=C([H])C([H])=C(O[H])C([H])=C3[H])[C@@]2([H])C2=C([H])C(O[H])=C([H])C(O[H])=C2[H])=C1[H]

InChI Identifier

InChI=1S/C42H32O10/c43-27-8-4-23(5-9-27)41-37(25-15-30(46)19-31(47)16-25)40-34(50)17-26(18-36(40)52-41)38-39-33(49)13-21(1-2-22-3-12-29(45)20-32(22)48)14-35(39)51-42(38)24-6-10-28(44)11-7-24/h1-20,37-38,41-50H/b2-1+/t37-,38-,41+,42+/m0/s1

InChI Key

PPXPPHWJBRUHOB-LCCNWPCHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gnetum gnemon	JEOL database	Iliya, I., et al, Chem. Pharm. Bull. 51, 85 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Linear 1,7-diphenylheptane skeleton
1-phenylcoumaran
Stilbene
Coumaran
Styrene
Resorcinol
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxacycle
Organoheterocyclic compound
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	5.6	ALOGPS
logP	8.22	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	8.44	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	180.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	194.6 m³·mol⁻¹	ChemAxon
Polarizability	75.67 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8208195

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10032625

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Iliya, I., et al. (2003). Iliya, I., et al, Chem. Pharm. Bull. 51, 85 (2003). Chem. Pharm. Bull..

Showing NP-Card for gnemonol D (NP0026148)

MOL for NP0026148 (gnemonol D)

3D MOL for NP0026148 (gnemonol D)

3D SDF for NP0026148 (gnemonol D)

3D-SDF for NP0026148 (gnemonol D)

PDB for NP0026148 (gnemonol D)

3D PDB for NP0026148 (gnemonol D)

SMILES for NP0026148 (gnemonol D)

INCHI for NP0026148 (gnemonol D)

Structure for NP0026148 (gnemonol D)

3D Structure for NP0026148 (gnemonol D)