NP-MRD: Showing NP-Card for Interfungin C (NP0006972)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 03:53:25 UTC

Updated at

2021-07-15 16:56:18 UTC

NP-MRD ID

NP0006972

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Interfungin C

Provided By

NPAtlas

Description

Methyl (2Z)-3-(3,4-dihydroxyphenyl)-2-{6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}prop-2-enoate belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Interfungin C is found in Hymenochaete xerantica and Inonotus. Based on a literature review very few articles have been published on methyl (2Z)-3-(3,4-dihydroxyphenyl)-2-{6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}prop-2-enoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306242118363D          

 50 52  0  0  0  0            999 V2000
   -4.7675   -1.7415   -1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417   -0.5984   -1.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -0.5694   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235   -1.5961   -1.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752    0.5193   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641    1.5807    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959    1.6582   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585    1.5972    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5283    1.7265    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0744    1.9244   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4462    2.0562   -0.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417    1.9904   -1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8324    2.1865   -2.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767    1.8588   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644    0.4092   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -0.2928   -0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   -0.8582   -1.9764 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591   -0.4459   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444    0.0966    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114   -0.0428    1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572   -0.7042    0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220   -0.8621    1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9426   -0.2945    2.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2307   -0.4651    2.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839   -1.2156    2.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4638   -1.3382    2.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7679   -1.7864    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422   -2.5432    0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4516   -1.6017    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    0.7596    1.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932    0.9326    1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    1.5895    1.9226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8556   -1.8533   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -2.6881   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5117   -1.7128   -2.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    2.4632    0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7647    1.4430    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2213    1.6811    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1084    2.0167    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3735    2.2816   -3.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405    1.9189   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172   -1.3799   -2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316   -1.0007   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097    0.4364    2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410   -1.1912   -0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484    0.3020    3.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5657   -0.0181    3.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1613   -1.8697    2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5812   -2.6899    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687   -2.0685   -0.2582 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
  3  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 14  7  1  0  0  0  0
 31 15  1  0  0  0  0
 29 22  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  6 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
 11 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 26 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   -4.7675   -1.7415   -1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417   -0.5984   -1.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -0.5694   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235   -1.5961   -1.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752    0.5193   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641    1.5807    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959    1.6582   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585    1.5972    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5283    1.7265    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0744    1.9244   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4462    2.0562   -0.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417    1.9904   -1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8324    2.1865   -2.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767    1.8588   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644    0.4092   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -0.2928   -0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   -0.8582   -1.9764 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591   -0.4459   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444    0.0966    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114   -0.0428    1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572   -0.7042    0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220   -0.8621    1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9426   -0.2945    2.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2307   -0.4651    2.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839   -1.2156    2.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4638   -1.3382    2.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7679   -1.7864    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422   -2.5432    0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4516   -1.6017    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    0.7596    1.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932    0.9326    1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    1.5895    1.9226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8556   -1.8533   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -2.6881   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5117   -1.7128   -2.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    2.4632    0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7647    1.4430    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2213    1.6811    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1084    2.0167    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3735    2.2816   -3.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405    1.9189   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172   -1.3799   -2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316   -1.0007   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097    0.4364    2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410   -1.1912   -0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484    0.3020    3.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5657   -0.0181    3.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1613   -1.8697    2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5812   -2.6899    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687   -2.0685   -0.2582 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  5 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 19 30  1  0
 30 31  1  0
 31 32  2  0
 14  7  1  0
 31 15  1  0
 29 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  6 36  1  0
  8 37  1  0
  9 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 26 48  1  0
 28 49  1  0
 29 50  1  0
M  END

  Mrv1652306242118363D          

 50 52  0  0  0  0            999 V2000
   -4.7675   -1.7415   -1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417   -0.5984   -1.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -0.5694   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235   -1.5961   -1.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752    0.5193   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641    1.5807    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959    1.6582   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585    1.5972    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5283    1.7265    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0744    1.9244   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4462    2.0562   -0.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417    1.9904   -1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8324    2.1865   -2.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767    1.8588   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644    0.4092   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -0.2928   -0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   -0.8582   -1.9764 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591   -0.4459   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444    0.0966    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114   -0.0428    1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572   -0.7042    0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220   -0.8621    1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9426   -0.2945    2.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2307   -0.4651    2.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839   -1.2156    2.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4638   -1.3382    2.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7679   -1.7864    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422   -2.5432    0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4516   -1.6017    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    0.7596    1.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932    0.9326    1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    1.5895    1.9226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8556   -1.8533   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -2.6881   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5117   -1.7128   -2.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    2.4632    0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7647    1.4430    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2213    1.6811    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1084    2.0167    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3735    2.2816   -3.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405    1.9189   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172   -1.3799   -2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316   -1.0007   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097    0.4364    2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410   -1.1912   -0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484    0.3020    3.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5657   -0.0181    3.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1613   -1.8697    2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5812   -2.6899    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687   -2.0685   -0.2582 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
  3  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 14  7  1  0  0  0  0
 31 15  1  0  0  0  0
 29 22  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  6 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
 11 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 26 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006972

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C2=C([H])C(O[H])=C(\C(=C(/[H])C3=C([H])C([H])=C(O[H])C(O[H])=C3[H])C(=O)OC([H])([H])[H])C(=O)O2)C([H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H18O9/c1-31-22(29)15(8-13-4-7-17(25)19(27)10-13)21-20(28)11-14(32-23(21)30)5-2-12-3-6-16(24)18(26)9-12/h2-11,24-28H,1H3/b5-2+,15-8-

> <INCHI_KEY>
KSCNEEIWGUYULB-GMKMYQCMSA-N

> <FORMULA>
C23H18O9

> <MOLECULAR_WEIGHT>
438.388

> <EXACT_MASS>
438.09508216

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
44.74245035252221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2Z)-3-(3,4-dihydroxyphenyl)-2-{6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}prop-2-enoate

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.265952594333333

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.019202994727788

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.69631757892079

> <JCHEM_PKA_STRONGEST_BASIC>
-6.280777041613381

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
117.45209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2Z)-3-(3,4-dihydroxyphenyl)-2-{6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl}prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   -4.7675   -1.7415   -1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417   -0.5984   -1.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -0.5694   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235   -1.5961   -1.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752    0.5193   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641    1.5807    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959    1.6582   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585    1.5972    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5283    1.7265    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0744    1.9244   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4462    2.0562   -0.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417    1.9904   -1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8324    2.1865   -2.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767    1.8588   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644    0.4092   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -0.2928   -0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   -0.8582   -1.9764 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591   -0.4459   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444    0.0966    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114   -0.0428    1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572   -0.7042    0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220   -0.8621    1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9426   -0.2945    2.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2307   -0.4651    2.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839   -1.2156    2.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4638   -1.3382    2.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7679   -1.7864    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422   -2.5432    0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4516   -1.6017    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    0.7596    1.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932    0.9326    1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    1.5895    1.9226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8556   -1.8533   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -2.6881   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5117   -1.7128   -2.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    2.4632    0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7647    1.4430    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2213    1.6811    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1084    2.0167    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3735    2.2816   -3.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405    1.9189   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172   -1.3799   -2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316   -1.0007   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097    0.4364    2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410   -1.1912   -0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484    0.3020    3.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5657   -0.0181    3.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1613   -1.8697    2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5812   -2.6899    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687   -2.0685   -0.2582 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  5 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 19 30  1  0
 30 31  1  0
 31 32  2  0
 14  7  1  0
 31 15  1  0
 29 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  6 36  1  0
  8 37  1  0
  9 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 26 48  1  0
 28 49  1  0
 29 50  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      -4.768  -1.742  -1.893  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.242  -0.598  -1.261  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.875  -0.569  -0.988  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.224  -1.596  -1.343  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.175   0.519  -0.345  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.864   1.581   0.038  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.296   1.658  -0.185  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.159   1.597   0.888  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.528   1.726   0.745  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.074   1.924  -0.507  0.00  0.00           C+0
HETATM   11  O   UNK     0      -8.446   2.056  -0.674  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.242   1.990  -1.599  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.832   2.187  -2.823  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.877   1.859  -1.429  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.764   0.409  -0.007  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.161  -0.293  -0.739  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.174  -0.858  -1.976  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.459  -0.446  -0.266  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.844   0.097   0.930  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.211  -0.043   1.468  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.157  -0.704   0.865  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.522  -0.862   1.368  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.943  -0.295   2.545  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.231  -0.465   2.993  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.184  -1.216   2.293  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.464  -1.338   2.816  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.768  -1.786   1.114  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.642  -2.543   0.360  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.452  -1.602   0.673  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.934   0.760   1.595  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.293   0.933   1.203  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.113   1.589   1.923  0.00  0.00           O+0
HETATM   33  H   UNK     0      -5.856  -1.853  -1.775  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.310  -2.688  -1.498  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.512  -1.713  -2.963  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.364   2.463   0.511  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.765   1.443   1.881  0.00  0.00           H+0
HETATM   38  H   UNK     0      -7.221   1.681   1.575  0.00  0.00           H+0
HETATM   39  H   UNK     0      -9.108   2.017   0.075  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.373   2.282  -3.709  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.240   1.919  -2.287  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.517  -1.380  -2.489  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.132  -1.001  -0.874  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.410   0.436   2.409  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.941  -1.191  -0.095  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.248   0.302   3.132  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.566  -0.018   3.921  0.00  0.00           H+0
HETATM   48  H   UNK     0      10.161  -1.870   2.339  0.00  0.00           H+0
HETATM   49  H   UNK     0       9.581  -2.690   0.649  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.169  -2.068  -0.258  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   15                                                  
CONECT    6    5    7   36                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   37                                                  
CONECT    9    8   10   38                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   39                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12   40                                                       
CONECT   14   12    7   41                                                  
CONECT   15    5   16   31                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   42                                                       
CONECT   18   16   19   43                                                  
CONECT   19   18   20   30                                                  
CONECT   20   19   21   44                                                  
CONECT   21   20   22   45                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   46                                                  
CONECT   24   23   25   47                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   48                                                       
CONECT   27   25   28   29                                                  
CONECT   28   27   49                                                       
CONECT   29   27   22   50                                                  
CONECT   30   19   31                                                       
CONECT   31   30   32   15                                                  
CONECT   32   31                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    6                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39   11                                                            
CONECT   40   13                                                            
CONECT   41   14                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   26                                                            
CONECT   49   28                                                            
CONECT   50   29                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

RDKit          3D

50 52  0  0  0  0  0  0  0  0999 V2000
   -4.7675   -1.7415   -1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417   -0.5984   -1.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -0.5694   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235   -1.5961   -1.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752    0.5193   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641    1.5807    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959    1.6582   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585    1.5972    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5283    1.7265    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0744    1.9244   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4462    2.0562   -0.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417    1.9904   -1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8324    2.1865   -2.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767    1.8588   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644    0.4092   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -0.2928   -0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   -0.8582   -1.9764 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591   -0.4459   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444    0.0966    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114   -0.0428    1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572   -0.7042    0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220   -0.8621    1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9426   -0.2945    2.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2307   -0.4651    2.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839   -1.2156    2.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4638   -1.3382    2.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7679   -1.7864    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422   -2.5432    0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4516   -1.6017    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    0.7596    1.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932    0.9326    1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    1.5895    1.9226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8556   -1.8533   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -2.6881   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5117   -1.7128   -2.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    2.4632    0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7647    1.4430    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2213    1.6811    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1084    2.0167    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3735    2.2816   -3.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405    1.9189   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172   -1.3799   -2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316   -1.0007   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097    0.4364    2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410   -1.1912   -0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484    0.3020    3.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5657   -0.0181    3.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1613   -1.8697    2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5812   -2.6899    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687   -2.0685   -0.2582 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  5 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 19 30  1  0
 30 31  1  0
 31 32  2  0
 14  7  1  0
 31 15  1  0
 29 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  6 36  1  0
  8 37  1  0
  9 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 26 48  1  0
 28 49  1  0
 29 50  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (2Z)-3-(3,4-dihydroxyphenyl)-2-{6-[(e)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}prop-2-enoic acid	Generator

Chemical Formula

C₂₃H₁₈O₉

Average Mass

438.3880 Da

Monoisotopic Mass

438.09508 Da

IUPAC Name

methyl (2Z)-3-(3,4-dihydroxyphenyl)-2-{6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}prop-2-enoate

Traditional Name

methyl (2Z)-3-(3,4-dihydroxyphenyl)-2-{6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl}prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(=C/C1=CC(O)=C(O)C=C1)\C1=C(O)C=C(OC1=O)\C=C\C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C23H18O9/c1-31-22(29)15(8-13-4-7-17(25)19(27)10-13)21-20(28)11-14(32-23(21)30)5-2-12-3-6-16(24)18(26)9-12/h2-11,24-28H,1H3/b5-2+,15-8-

InChI Key

KSCNEEIWGUYULB-GMKMYQCMSA-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	17387019

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Pyranone
Monocyclic benzene moiety
Pyran
Fatty acyl
Benzenoid
Vinylogous acid
Methyl ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Heteroaromatic compound
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.16	ALOGPS
logP	3.27	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	6.7	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	117.45 m³·mol⁻¹	ChemAxon
Polarizability	44.74 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA012517

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23283930

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54726790

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Interfungin C (NP0006972)

MOL for NP0006972 (Interfungin C)

3D MOL for NP0006972 (Interfungin C)

3D SDF for NP0006972 (Interfungin C)

3D-SDF for NP0006972 (Interfungin C)

PDB for NP0006972 (Interfungin C)

3D PDB for NP0006972 (Interfungin C)

SMILES for NP0006972 (Interfungin C)

INCHI for NP0006972 (Interfungin C)

Structure for NP0006972 (Interfungin C)

3D Structure for NP0006972 (Interfungin C)