NP-MRD: Showing NP-Card for Interfungin A (NP0006970)

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Record Information

Version

2.0

Created at

2020-12-09 03:53:20 UTC

Updated at

2021-07-15 16:56:18 UTC

NP-MRD ID

NP0006970

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Interfungin A

Provided By

NPAtlas

Description

3-[(1Z)-1-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxohexa-1,3-dien-2-yl]-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2H-pyran-2-one belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Interfungin A is found in Hymenochaete xerantica, Inonotus and Tropicoporus linteus. It was first documented in 2007 (PMID: 17387019). Based on a literature review a significant number of articles have been published on 3-[(1Z)-1-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxohexa-1,3-dien-2-yl]-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2H-pyran-2-one (PMID: 34424657) (PMID: 34424656) (PMID: 34424655) (PMID: 34424654).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118363D          

 54 56  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118363D          

 54 56  0  0  0  0            999 V2000
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   -1.9020    4.6147    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529    2.2012    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9310    0.5779    0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499   -2.1813   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3289   -0.2788   -2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7627   -0.7198   -2.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6878   -2.9286   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2637   -4.0426    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884   -2.9543    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993   -2.3942    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567   -2.1388    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055   -1.1881    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819    1.3574   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4592   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1058    2.6675   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5414    0.3791   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3233   -1.9771    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1133   -1.1882    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 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
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 16  9  1  0  0  0  0
 33 17  1  0  0  0  0
 31 24  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  4 38  1  0  0  0  0
  6 39  1  0  0  0  0
  8 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 13 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 28 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006970

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\C(=C(\[H])C(=O)C([H])([H])[H])\C(=C(\[H])C1=C([H])C([H])=C(O[H])C(O[H])=C1[H])\C1=C(O[H])C([H])=C(OC1=O)C(\[H])=C(/[H])C1=C([H])C([H])=C(O[H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H20O9/c1-13(26)8-20(29)17(9-15-4-7-19(28)22(31)11-15)24-23(32)12-16(34-25(24)33)5-2-14-3-6-18(27)21(30)10-14/h2-12,27-32H,1H3/b5-2+,17-9+,20-8-

> <INCHI_KEY>
SDJYPLYGBCMOGL-RRAWIICHSA-N

> <FORMULA>
C25H20O9

> <MOLECULAR_WEIGHT>
464.426

> <EXACT_MASS>
464.110732224

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
47.97040751847178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1Z,3Z)-1-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxohexa-1,3-dien-2-yl]-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2H-pyran-2-one

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.9205302843333327

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.81446024028941

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.117903614608822

> <JCHEM_PKA_STRONGEST_BASIC>
-5.595872463232316

> <JCHEM_POLAR_SURFACE_AREA>
164.75

> <JCHEM_REFRACTIVITY>
128.3699

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1Z,3Z)-1-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxohexa-1,3-dien-2-yl]-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
   -2.8812    4.4373    1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175    3.1667    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6526    3.0675    0.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831    2.0474    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366    0.8983    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3373    0.8873   -0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -0.2306   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545   -1.3531   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505   -1.5832   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8123   -0.9706   -1.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1774   -1.2055   -1.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8295   -2.0766   -1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1873   -2.3007   -1.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1002   -2.7066   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8000   -3.5797    0.7661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7638   -2.4615    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146   -0.2256    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285   -1.2678    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   -2.2776    1.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -1.3304    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540   -0.3451    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882   -0.3839    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843    0.5659   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    0.6230   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3268    1.6771   -1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6813    1.8137   -1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    0.8435   -0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8590    1.0183   -0.8510 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9077   -0.2220   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7305   -1.1811    0.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5231   -0.3477    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    0.6155   -0.5262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878    0.7187   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281    1.7005   -1.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184    5.3116    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619    4.3921    2.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    4.6147    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529    2.2012    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9310    0.5779    0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499   -2.1813   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3289   -0.2788   -2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7627   -0.7198   -2.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6878   -2.9286   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2637   -4.0426    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884   -2.9543    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993   -2.3942    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567   -2.1388    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055   -1.1881    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819    1.3574   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4592   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1058    2.6675   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5414    0.3791   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3233   -1.9771    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1133   -1.1882    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  7 17  1  0
 17 18  2  0
 18 19  1  0
 18 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
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 21 32  1  0
 32 33  1  0
 33 34  2  0
 16  9  1  0
 33 17  1  0
 31 24  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  6 39  1  0
  8 40  1  0
 10 41  1  0
 11 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 25 50  1  0
 26 51  1  0
 28 52  1  0
 30 53  1  0
 31 54  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      -2.881   4.437   1.402  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.418   3.167   0.883  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.653   3.067   0.694  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.483   2.047   0.602  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.937   0.898   0.136  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.337   0.887  -0.034  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.096  -0.231  -0.173  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.655  -1.353  -0.585  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.051  -1.583  -0.770  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.812  -0.971  -1.743  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.177  -1.206  -1.887  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.830  -2.077  -1.045  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.187  -2.301  -1.199  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.100  -2.707  -0.062  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.800  -3.580   0.766  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.764  -2.462   0.060  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.615  -0.226   0.010  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.029  -1.268   0.640  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.622  -2.278   1.273  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.427  -1.330   0.662  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.154  -0.345   0.054  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.588  -0.384   0.063  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.284   0.566  -0.521  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.744   0.623  -0.570  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.327   1.677  -1.215  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.681   1.814  -1.311  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.492   0.844  -0.731  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.859   1.018  -0.851  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.908  -0.222  -0.080  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.730  -1.181   0.493  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.523  -0.348   0.011  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.513   0.616  -0.526  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.188   0.719  -0.577  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.328   1.700  -1.187  0.00  0.00           O+0
HETATM   35  H   UNK     0      -3.518   5.312   1.134  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.662   4.392   2.495  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.902   4.615   0.893  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.453   2.201   0.847  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.931   0.578   0.716  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.950  -2.181  -0.831  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.329  -0.279  -2.445  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.763  -0.720  -2.652  0.00  0.00           H+0
HETATM   43  H   UNK     0      -8.688  -2.929  -0.602  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.264  -4.043   1.489  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.188  -2.954   0.830  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.599  -2.394   1.400  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.957  -2.139   1.149  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.106  -1.188   0.547  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.682   1.357  -0.996  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.716   2.459  -1.682  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.106   2.668  -1.833  0.00  0.00           H+0
HETATM   52  H   UNK     0      10.541   0.379  -0.471  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.323  -1.977   0.980  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.113  -1.188   0.524  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   38                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   39                                                       
CONECT    7    5    8   17                                                  
CONECT    8    7    9   40                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   41                                                  
CONECT   11   10   12   42                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   43                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14   44                                                       
CONECT   16   14    9   45                                                  
CONECT   17    7   18   33                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   46                                                       
CONECT   20   18   21   47                                                  
CONECT   21   20   22   32                                                  
CONECT   22   21   23   48                                                  
CONECT   23   22   24   49                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   50                                                  
CONECT   26   25   27   51                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   52                                                       
CONECT   29   27   30   31                                                  
CONECT   30   29   53                                                       
CONECT   31   29   24   54                                                  
CONECT   32   21   33                                                       
CONECT   33   32   34   17                                                  
CONECT   34   33                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    4                                                            
CONECT   39    6                                                            
CONECT   40    8                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   13                                                            
CONECT   44   15                                                            
CONECT   45   16                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
CONECT   50   25                                                            
CONECT   51   26                                                            
CONECT   52   28                                                            
CONECT   53   30                                                            
CONECT   54   31                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

RDKit          3D

54 56  0  0  0  0  0  0  0  0999 V2000
   -2.8812    4.4373    1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175    3.1667    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3268    1.6771   -1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6813    1.8137   -1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    0.8435   -0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8590    1.0183   -0.8510 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9077   -0.2220   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7305   -1.1811    0.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5231   -0.3477    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    0.6155   -0.5262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878    0.7187   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281    1.7005   -1.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184    5.3116    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619    4.3921    2.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    4.6147    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529    2.2012    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9310    0.5779    0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499   -2.1813   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3289   -0.2788   -2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7627   -0.7198   -2.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6878   -2.9286   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2637   -4.0426    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884   -2.9543    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993   -2.3942    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567   -2.1388    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055   -1.1881    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819    1.3574   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4592   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1058    2.6675   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5414    0.3791   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3233   -1.9771    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1133   -1.1882    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
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 11 12  2  0
 12 13  1  0
 12 14  1  0
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 14 16  2  0
  7 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
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 21 22  1  0
 22 23  2  0
 23 24  1  0
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 25 26  1  0
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 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 21 32  1  0
 32 33  1  0
 33 34  2  0
 16  9  1  0
 33 17  1  0
 31 24  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  6 39  1  0
  8 40  1  0
 10 41  1  0
 11 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 25 50  1  0
 26 51  1  0
 28 52  1  0
 30 53  1  0
 31 54  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₅H₂₀O₉

Average Mass

464.4260 Da

Monoisotopic Mass

464.11073 Da

IUPAC Name

3-[(1Z,3Z)-1-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxohexa-1,3-dien-2-yl]-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2H-pyran-2-one

Traditional Name

3-[(1Z,3Z)-1-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxohexa-1,3-dien-2-yl]-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one

CAS Registry Number

Not Available

SMILES

CC(=O)\C=C(/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/C25H20O9/c1-13(26)8-20(29)17(9-15-4-7-19(28)22(31)11-15)24-23(32)12-16(34-25(24)33)5-2-14-3-6-18(27)21(30)10-14/h2-12,27-32H,1H3/b5-2+,17-9+,20-8-

InChI Key

SDJYPLYGBCMOGL-RRAWIICHSA-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
Tropicoporus linteus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Pyran
Acryloyl-group
Heteroaromatic compound
Enone
Vinylogous acid
Alpha,beta-unsaturated ketone
Ketone
Lactone
Enol
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	2.99	ALOGPS
logP	2.92	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.12	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	164.75 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	128.37 m³·mol⁻¹	ChemAxon
Polarizability	47.97 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA003434

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23283928

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54726789

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Interfungin A (NP0006970)

MOL for NP0006970 (Interfungin A)

3D MOL for NP0006970 (Interfungin A)

3D SDF for NP0006970 (Interfungin A)

3D-SDF for NP0006970 (Interfungin A)

PDB for NP0006970 (Interfungin A)

3D PDB for NP0006970 (Interfungin A)

SMILES for NP0006970 (Interfungin A)

INCHI for NP0006970 (Interfungin A)

Structure for NP0006970 (Interfungin A)

3D Structure for NP0006970 (Interfungin A)