NP-MRD: Showing NP-Card for Methylinoscavin A (NP0006226)

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Record Information

Version

2.0

Created at

2020-12-09 03:15:19 UTC

Updated at

2021-07-15 16:54:11 UTC

NP-MRD ID

NP0006226

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Methylinoscavin A

Provided By

NPAtlas

Description

2'-(3,4-Dihydroxyphenyl)-6'-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methyl-2',4'-dihydro-3H-spiro[furan-2,3'-furo[3,2-c]pyran]-3,4'-dione belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Methylinoscavin A is found in Hymenochaete xerantica, Inonotus and Inonotus xeranticus. Methylinoscavin A was first documented in 2006 (PMID: 16499338). Based on a literature review very few articles have been published on 2'-(3,4-dihydroxyphenyl)-6'-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methyl-2',4'-dihydro-3H-spiro[furan-2,3'-furo[3,2-c]pyran]-3,4'-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118263D          

 55 59  0  0  0  0            999 V2000
    6.8674    2.6596   -1.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689    1.5001   -2.4827 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8149    0.2687   -2.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.2447   -2.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8239   -0.9439   -2.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530   -1.0636   -1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478   -0.0805   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633   -0.2556   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702    0.8152   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    0.5750    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -0.6629    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234   -1.6784   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -2.8047   -0.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -1.4421   -0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023   -0.5972    0.5557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7494   -1.1373    1.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612   -2.1818    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786   -3.0599    2.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559   -2.3409    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -1.3309   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797   -1.1345   -1.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942    0.8820    0.5075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8719    1.3471    1.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418    1.3914    2.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533    1.8307    3.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    2.2302    3.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6531    2.6739    4.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0794    2.1969    2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3620    2.6101    1.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1554    1.7609    1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    1.4420    0.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727   -2.0606   -2.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7709   -2.0060   -3.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4713   -0.8210   -3.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8003   -0.7313   -3.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    3.4627   -1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1450    3.0736   -2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4186    2.4696   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526    1.1550   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534   -2.0321   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785    0.8981   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242    1.7912   -0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627   -4.0257    2.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238   -2.5620    3.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1590   -3.2388    2.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871   -3.0746    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1718    1.1763   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    1.0921    3.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865    1.8629    4.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5720    2.9698    4.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5855    2.5688    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029    1.7220    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9522   -2.9970   -2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3074   -2.8604   -3.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2708   -1.5466   -3.8803 H   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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 22 31  1  0  0  0  0
  5 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34  3  1  0  0  0  0
 14  8  1  0  0  0  0
 20 15  1  0  0  0  0
 30 23  1  0  0  0  0
 31 10  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  4 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7 41  1  0  0  0  0
  9 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 22 47  1  6  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 27 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
 35 55  1  0  0  0  0
M  END

     RDKit          3D

 55 59  0  0  0  0  0  0  0  0999 V2000
    6.8674    2.6596   -1.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689    1.5001   -2.4827 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8149    0.2687   -2.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.2447   -2.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8239   -0.9439   -2.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530   -1.0636   -1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478   -0.0805   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633   -0.2556   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702    0.8152   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    0.5750    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -0.6629    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234   -1.6784   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -2.8047   -0.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -1.4421   -0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023   -0.5972    0.5557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7494   -1.1373    1.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612   -2.1818    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786   -3.0599    2.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559   -2.3409    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -1.3309   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797   -1.1345   -1.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942    0.8820    0.5075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8719    1.3471    1.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418    1.3914    2.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533    1.8307    3.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    2.2302    3.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6531    2.6739    4.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0794    2.1969    2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3620    2.6101    1.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6291    3.4627   -1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1450    3.0736   -2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4186    2.4696   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526    1.1550   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534   -2.0321   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785    0.8981   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242    1.7912   -0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627   -4.0257    2.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238   -2.5620    3.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1590   -3.2388    2.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871   -3.0746    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1718    1.1763   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    1.0921    3.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865    1.8629    4.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5720    2.9698    4.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4029    1.7220    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9522   -2.9970   -2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3074   -2.8604   -3.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2708   -1.5466   -3.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  1  0
 23 24  2  0
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 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 22 31  1  0
  5 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 14  8  1  0
 20 15  1  0
 30 23  1  0
 31 10  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  6 40  1  0
  7 41  1  0
  9 42  1  0
 18 43  1  0
 18 44  1  0
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 19 46  1  0
 22 47  1  6
 24 48  1  0
 25 49  1  0
 27 50  1  0
 29 51  1  0
 30 52  1  0
 32 53  1  0
 33 54  1  0
 35 55  1  0
M  END


  Mrv1652306242118263D          

 55 59  0  0  0  0            999 V2000
    6.8674    2.6596   -1.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689    1.5001   -2.4827 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8149    0.2687   -2.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.2447   -2.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8239   -0.9439   -2.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530   -1.0636   -1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478   -0.0805   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633   -0.2556   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702    0.8152   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    0.5750    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -0.6629    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8152   -1.4421   -0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8719    1.3471    1.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4533    1.8307    3.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    2.2302    3.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6531    2.6739    4.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0794    2.1969    2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3620    2.6101    1.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1554    1.7609    1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    1.4420    0.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727   -2.0606   -2.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7709   -2.0060   -3.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4713   -0.8210   -3.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8003   -0.7313   -3.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    3.4627   -1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1450    3.0736   -2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4186    2.4696   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526    1.1550   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534   -2.0321   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785    0.8981   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242    1.7912   -0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627   -4.0257    2.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238   -2.5620    3.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1590   -3.2388    2.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871   -3.0746    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1718    1.1763   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    1.0921    3.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865    1.8629    4.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5720    2.9698    4.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5855    2.5688    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029    1.7220    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9522   -2.9970   -2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3074   -2.8604   -3.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2708   -1.5466   -3.8803 H   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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 22 31  1  0  0  0  0
  5 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34  3  1  0  0  0  0
 14  8  1  0  0  0  0
 20 15  1  0  0  0  0
 30 23  1  0  0  0  0
 31 10  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  4 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7 41  1  0  0  0  0
  9 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 22 47  1  6  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 27 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
 35 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006226

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[H])[C@@]1([H])OC2=C(C(=O)OC(\C([H])=C(/[H])C3=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C3[H])=C2[H])[C@@]11OC(=C([H])C1=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H20O9/c1-13-9-22(30)26(35-13)23-21(34-24(26)15-5-8-17(27)19(29)11-15)12-16(33-25(23)31)6-3-14-4-7-18(28)20(10-14)32-2/h3-12,24,27-29H,1-2H3/b6-3+/t24-,26-/m1/s1

> <INCHI_KEY>
LNCIAIFVVJWMRV-ZZXKWVIFSA-N

> <FORMULA>
C26H20O9

> <MOLECULAR_WEIGHT>
476.437

> <EXACT_MASS>
476.110732224

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
49.22634854714779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,2'R)-2'-(3,4-dihydroxyphenyl)-6'-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methyl-2',4'-dihydro-3H-spiro[furan-2,3'-furo[3,2-c]pyran]-3,4'-dione

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.2637646416666666

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.003971713660702

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.1299380845233

> <JCHEM_PKA_STRONGEST_BASIC>
-4.426627220648177

> <JCHEM_POLAR_SURFACE_AREA>
131.75

> <JCHEM_REFRACTIVITY>
127.87230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,2'R)-2'-(3,4-dihydroxyphenyl)-6'-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methyl-2'H-spiro[furan-2,3'-furo[3,2-c]pyran]-3,4'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 55 59  0  0  0  0  0  0  0  0999 V2000
    6.8674    2.6596   -1.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689    1.5001   -2.4827 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8149    0.2687   -2.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.2447   -2.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8239   -0.9439   -2.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530   -1.0636   -1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478   -0.0805   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633   -0.2556   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702    0.8152   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    0.5750    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -0.6629    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234   -1.6784   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -2.8047   -0.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -1.4421   -0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023   -0.5972    0.5557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7494   -1.1373    1.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612   -2.1818    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786   -3.0599    2.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559   -2.3409    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -1.3309   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797   -1.1345   -1.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942    0.8820    0.5075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8719    1.3471    1.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418    1.3914    2.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533    1.8307    3.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    2.2302    3.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6531    2.6739    4.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0794    2.1969    2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3620    2.6101    1.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1554    1.7609    1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    1.4420    0.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727   -2.0606   -2.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7709   -2.0060   -3.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4713   -0.8210   -3.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8003   -0.7313   -3.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    3.4627   -1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1450    3.0736   -2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4186    2.4696   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526    1.1550   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534   -2.0321   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785    0.8981   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242    1.7912   -0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627   -4.0257    2.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238   -2.5620    3.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1590   -3.2388    2.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871   -3.0746    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1718    1.1763   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    1.0921    3.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865    1.8629    4.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5720    2.9698    4.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5855    2.5688    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029    1.7220    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9522   -2.9970   -2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3074   -2.8604   -3.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2708   -1.5466   -3.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 22 31  1  0
  5 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 14  8  1  0
 20 15  1  0
 30 23  1  0
 31 10  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  6 40  1  0
  7 41  1  0
  9 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 22 47  1  6
 24 48  1  0
 25 49  1  0
 27 50  1  0
 29 51  1  0
 30 52  1  0
 32 53  1  0
 33 54  1  0
 35 55  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       6.867   2.660  -1.981  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.469   1.500  -2.483  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.815   0.269  -2.559  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.500   0.245  -2.101  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.824  -0.944  -2.159  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.453  -1.064  -1.704  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.748  -0.081  -1.208  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.363  -0.256  -0.762  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.670   0.815  -0.250  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.650   0.575   0.157  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.225  -0.663   0.051  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.423  -1.678  -0.486  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.968  -2.805  -0.574  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.815  -1.442  -0.864  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.602  -0.597   0.556  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.749  -1.137   1.845  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.661  -2.182   1.797  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.079  -3.060   2.943  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.156  -2.341   0.581  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.546  -1.331  -0.295  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.780  -1.135  -1.513  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.894   0.882   0.507  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.872   1.347   1.487  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.542   1.391   2.822  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.453   1.831   3.783  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.716   2.230   3.383  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.653   2.674   4.305  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.079   2.197   2.040  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.362   2.610   1.692  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.155   1.761   1.144  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.583   1.442   0.703  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.473  -2.061  -2.667  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.771  -2.006  -3.112  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.471  -0.821  -3.063  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.800  -0.731  -3.510  0.00  0.00           O+0
HETATM   36  H   UNK     0       7.629   3.463  -1.807  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.145   3.074  -2.693  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.419   2.470  -0.968  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.053   1.155  -1.715  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.953  -2.032  -1.769  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.179   0.898  -1.115  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.124   1.791  -0.167  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.563  -4.026   2.939  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.824  -2.562   3.919  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.159  -3.239   2.963  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.887  -3.075   0.240  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.172   1.176  -0.531  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.572   1.092   3.192  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.186   1.863   4.832  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.572   2.970   4.074  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.585   2.569   0.688  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.403   1.722   0.095  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.952  -2.997  -2.717  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.307  -2.860  -3.514  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.271  -1.547  -3.880  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5   39                                                  
CONECT    5    4    6   32                                                  
CONECT    6    5    7   40                                                  
CONECT    7    6    8   41                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   42                                                  
CONECT   10    9   11   31                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    8                                                       
CONECT   15   11   16   22   20                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   43   44   45                                             
CONECT   19   17   20   46                                                  
CONECT   20   19   21   15                                                  
CONECT   21   20                                                            
CONECT   22   15   23   31   47                                             
CONECT   23   22   24   30                                                  
CONECT   24   23   25   48                                                  
CONECT   25   24   26   49                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   50                                                       
CONECT   28   26   29   30                                                  
CONECT   29   28   51                                                       
CONECT   30   28   23   52                                                  
CONECT   31   22   10                                                       
CONECT   32    5   33   53                                                  
CONECT   33   32   34   54                                                  
CONECT   34   33   35    3                                                  
CONECT   35   34   55                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    4                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    9                                                            
CONECT   43   18                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   22                                                            
CONECT   48   24                                                            
CONECT   49   25                                                            
CONECT   50   27                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
CONECT   53   32                                                            
CONECT   54   33                                                            
CONECT   55   35                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  118    0
END

RDKit          3D

55 59  0  0  0  0  0  0  0  0999 V2000
    6.8674    2.6596   -1.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689    1.5001   -2.4827 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8149    0.2687   -2.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.2447   -2.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8239   -0.9439   -2.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530   -1.0636   -1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478   -0.0805   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633   -0.2556   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702    0.8152   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    0.5750    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -0.6629    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234   -1.6784   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -2.8047   -0.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -1.4421   -0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7494   -1.1373    1.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612   -2.1818    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786   -3.0599    2.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559   -2.3409    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -1.3309   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797   -1.1345   -1.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942    0.8820    0.5075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8719    1.3471    1.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418    1.3914    2.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533    1.8307    3.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    2.2302    3.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6531    2.6739    4.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0794    2.1969    2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3620    2.6101    1.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1554    1.7609    1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    1.4420    0.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727   -2.0606   -2.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7709   -2.0060   -3.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4713   -0.8210   -3.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8003   -0.7313   -3.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    3.4627   -1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1450    3.0736   -2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4186    2.4696   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526    1.1550   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534   -2.0321   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785    0.8981   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242    1.7912   -0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627   -4.0257    2.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238   -2.5620    3.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1590   -3.2388    2.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871   -3.0746    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1718    1.1763   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    1.0921    3.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865    1.8629    4.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5720    2.9698    4.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5855    2.5688    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029    1.7220    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9522   -2.9970   -2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3074   -2.8604   -3.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2708   -1.5466   -3.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 22 31  1  0
  5 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 14  8  1  0
 20 15  1  0
 30 23  1  0
 31 10  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  6 40  1  0
  7 41  1  0
  9 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 22 47  1  6
 24 48  1  0
 25 49  1  0
 27 50  1  0
 29 51  1  0
 30 52  1  0
 32 53  1  0
 33 54  1  0
 35 55  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₆H₂₀O₉

Average Mass

476.4370 Da

Monoisotopic Mass

476.11073 Da

IUPAC Name

(2R,2'R)-2'-(3,4-dihydroxyphenyl)-6'-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methyl-2',4'-dihydro-3H-spiro[furan-2,3'-furo[3,2-c]pyran]-3,4'-dione

Traditional Name

(2R,2'R)-2'-(3,4-dihydroxyphenyl)-6'-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methyl-2'H-spiro[furan-2,3'-furo[3,2-c]pyran]-3,4'-dione

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C\C2=CC3=C(C(=O)O2)C2(OC(C)=CC2=O)C(O3)C2=CC(O)=C(O)C=C2)=C1

InChI Identifier

InChI=1S/C26H20O9/c1-13-9-22(30)26(35-13)23-21(34-24(26)15-5-8-17(27)19(29)11-15)12-16(33-25(23)31)6-3-14-4-7-18(28)20(10-14)32-2/h3-12,24,27-29H,1-2H3/b6-3+

InChI Key

LNCIAIFVVJWMRV-ZZXKWVIFSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Hymenochaete xerantica	LOTUS Database	35616633
Inonotus	NPAtlas	16499338
Phellinus xeranticus	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenoxy compound
Anisole
Catechol
Methoxybenzene
Phenol ether
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
3-furanone
Pyran
Heteroaromatic compound
Dihydrofuran
Vinylogous ester
Lactone
Ketone
Oxacycle
Ether
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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	4.32	ALOGPS
logP	3.26	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	9.13	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	131.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	127.87 m³·mol⁻¹	ChemAxon
Polarizability	49.23 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA007240

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9714958

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11540179

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee IK, Seok SJ, Kim WK, Yun BS: Hispidin derivatives from the mushroom Inonotus xeranticus and their antioxidant activity. J Nat Prod. 2006 Feb;69(2):299-301. doi: 10.1021/np050453n. [PubMed:16499338 ]

Showing NP-Card for Methylinoscavin A (NP0006226)

MOL for NP0006226 (Methylinoscavin A)

3D MOL for NP0006226 (Methylinoscavin A)

3D SDF for NP0006226 (Methylinoscavin A)

3D-SDF for NP0006226 (Methylinoscavin A)

PDB for NP0006226 (Methylinoscavin A)

3D PDB for NP0006226 (Methylinoscavin A)

SMILES for NP0006226 (Methylinoscavin A)

INCHI for NP0006226 (Methylinoscavin A)

Structure for NP0006226 (Methylinoscavin A)

3D Structure for NP0006226 (Methylinoscavin A)