NP-MRD: Showing NP-Card for Pheofungin C (NP0010296)

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Record Information

Version

2.0

Created at

2021-01-05 19:51:49 UTC

Updated at

2021-07-15 17:05:42 UTC

NP-MRD ID

NP0010296

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pheofungin C

Provided By

NPAtlas

Description

Pheofungin C belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Pheofungin C is found in Aspergillus nidulans. Based on a literature review very few articles have been published on Pheofungin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107363D          

 52 56  0  0  0  0            999 V2000
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    5.4435    1.1451    1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2209   -1.2149    0.9814 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8683   -1.4855    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1365   -2.8014    0.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242107363D          

 52 56  0  0  0  0            999 V2000
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   -3.3398    2.0997   -2.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016    2.8720   -3.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7493    1.6773   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1662   -1.2452    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0065    0.1583    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2031    0.3357    1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6592   -1.0675    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250    0.7735    0.6750 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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  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  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  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
 16 23  1  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  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
  8 33  2  0  0  0  0
 33  2  1  0  0  0  0
 21 10  1  0  0  0  0
 31 24  1  0  0  0  0
 20 14  1  0  0  0  0
 32 15  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  5 38  1  0  0  0  0
  7 39  1  0  0  0  0
 11 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 33 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010296

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C(OC2=C([H])C(=C3C(OC(=O)C4=C3SC3=C([H])C(=C([H])C(O[H])=C3N4[H])C([H])([H])[H])=C2O[H])C([H])([H])[H])=C([H])C(=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H19NO7S/c1-9-5-13(27)20(28)14(6-9)31-15-8-11(3)17-22(21(15)29)32-24(30)19-23(17)33-16-7-10(2)4-12(26)18(16)25-19/h4-8,25-29H,1-3H3

> <INCHI_KEY>
NNYOWPIPRRICQQ-UHFFFAOYSA-N

> <FORMULA>
C24H19NO7S

> <MOLECULAR_WEIGHT>
465.48

> <EXACT_MASS>
465.08822313

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
48.98993575807255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2,3-dihydroxy-5-methylphenoxy)-4,8-dihydroxy-1,10-dimethyl-6,7-dihydro-5-oxa-12-thia-7-azatetraphen-6-one

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
4.99874153

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.247419093527002

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.611881679783027

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7857053262780958

> <JCHEM_POLAR_SURFACE_AREA>
128.48

> <JCHEM_REFRACTIVITY>
127.33199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2,3-dihydroxy-5-methylphenoxy)-4,8-dihydroxy-1,10-dimethyl-7H-5-oxa-12-thia-7-azatetraphen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 56  0  0  0  0  0  0  0  0999 V2000
    5.2488    2.5695    1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435    1.1451    1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7032    0.6067    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9351   -0.7127    0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2209   -1.2149    0.9814 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8683   -1.4855    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1365   -2.8014    0.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860   -0.9891    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615   -1.8079   -0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297   -1.3755   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -1.8820    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260   -1.5162    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426   -2.1339    1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3859   -0.5445   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632   -0.0849   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506    0.8711   -1.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773    1.3572   -2.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204    2.2513   -3.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347    0.9214   -2.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217   -0.0109   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9317   -0.4187   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    0.1718   -1.9662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    1.3504   -1.8302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4098    0.9618   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6118    1.5603   -1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7348    2.5247   -2.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8200    1.2101   -0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8533    0.2692    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1107   -0.1292    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6548   -0.3093    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661    0.0173   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476   -0.7759    0.3252 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    0.3351    0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    2.6423    2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    3.1408    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791    2.9537    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5143    1.2254    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4126   -2.1832    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729   -3.3843   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980   -2.6393    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397   -2.8785    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273   -1.5126    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -2.8591    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460   -0.0397   -2.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398    2.0997   -2.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016    2.8720   -3.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7493    1.6773   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1662   -1.2452    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0065    0.1583    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2031    0.3357    1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6592   -1.0675    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250    0.7735    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 16 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
  8 33  2  0
 33  2  1  0
 21 10  1  0
 31 24  1  0
 20 14  1  0
 32 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  5 38  1  0
  7 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 22 44  1  0
 23 45  1  0
 26 46  1  0
 27 47  1  0
 29 48  1  0
 29 49  1  0
 29 50  1  0
 30 51  1  0
 33 52  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       5.249   2.570   1.522  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.444   1.145   1.150  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.703   0.607   1.226  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.935  -0.713   0.890  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.221  -1.215   0.981  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.868  -1.486   0.475  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.136  -2.801   0.147  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.586  -0.989   0.383  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.562  -1.808  -0.039  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.230  -1.375  -0.196  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.222  -1.882   0.556  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.126  -1.516   0.472  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.143  -2.134   1.342  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.386  -0.545  -0.486  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.663  -0.085  -0.683  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.951   0.871  -1.618  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.877   1.357  -2.365  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.120   2.251  -3.245  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.335   0.921  -2.178  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.622  -0.011  -1.267  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.932  -0.419  -1.132  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.869   0.172  -1.966  0.00  0.00           O+0
HETATM   23  N   UNK     0      -3.251   1.350  -1.830  0.00  0.00           N+0
HETATM   24  C   UNK     0      -4.410   0.962  -1.167  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.612   1.560  -1.525  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.735   2.525  -2.506  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.820   1.210  -0.891  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.853   0.269   0.100  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.111  -0.129   0.796  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.655  -0.309   0.439  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.466   0.017  -0.167  0.00  0.00           C+0
HETATM   32  S   UNK     0      -2.948  -0.776   0.325  0.00  0.00           S+0
HETATM   33  C   UNK     0       4.417   0.335   0.731  0.00  0.00           C+0
HETATM   34  H   UNK     0       5.379   2.642   2.629  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.077   3.141   1.052  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.279   2.954   1.176  0.00  0.00           H+0
HETATM   37  H   UNK     0       7.514   1.225   1.551  0.00  0.00           H+0
HETATM   38  H   UNK     0       8.413  -2.183   0.739  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.373  -3.384  -0.159  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.498  -2.639   1.287  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.540  -2.878   1.984  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.527  -1.513   2.159  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.814  -2.859   0.870  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.846  -0.040  -2.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.340   2.100  -2.594  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.002   2.872  -3.032  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.749   1.677  -1.173  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.166  -1.245   0.908  0.00  0.00           H+0
HETATM   49  H   UNK     0      -9.007   0.158   0.219  0.00  0.00           H+0
HETATM   50  H   UNK     0      -8.203   0.336   1.799  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.659  -1.067   1.232  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.425   0.774   0.675  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3   33                                                  
CONECT    3    2    4   37                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   38                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6   39                                                       
CONECT    8    6    9   33                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   21                                                  
CONECT   11   10   12   40                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   41   42   43                                             
CONECT   14   12   15   20                                                  
CONECT   15   14   16   32                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   14                                                  
CONECT   21   20   22   10                                                  
CONECT   22   21   44                                                       
CONECT   23   16   24   45                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   46                                                       
CONECT   27   25   28   47                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   48   49   50                                             
CONECT   30   28   31   51                                                  
CONECT   31   30   32   24                                                  
CONECT   32   31   15                                                       
CONECT   33    8    2   52                                                  
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    5                                                            
CONECT   39    7                                                            
CONECT   40   11                                                            
CONECT   41   13                                                            
CONECT   42   13                                                            
CONECT   43   13                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   29                                                            
CONECT   49   29                                                            
CONECT   50   29                                                            
CONECT   51   30                                                            
CONECT   52   33                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

RDKit          3D

52 56  0  0  0  0  0  0  0  0999 V2000
    5.2488    2.5695    1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435    1.1451    1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7032    0.6067    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9351   -0.7127    0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2209   -1.2149    0.9814 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8683   -1.4855    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1365   -2.8014    0.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860   -0.9891    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615   -1.8079   -0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297   -1.3755   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -1.8820    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260   -1.5162    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426   -2.1339    1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3859   -0.5445   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632   -0.0849   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506    0.8711   -1.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773    1.3572   -2.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204    2.2513   -3.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347    0.9214   -2.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217   -0.0109   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9317   -0.4187   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    0.1718   -1.9662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    1.3504   -1.8302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4098    0.9618   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6118    1.5603   -1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7348    2.5247   -2.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8200    1.2101   -0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8533    0.2692    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1107   -0.1292    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6548   -0.3093    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661    0.0173   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476   -0.7759    0.3252 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    0.3351    0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    2.6423    2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    3.1408    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791    2.9537    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5143    1.2254    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4126   -2.1832    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729   -3.3843   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980   -2.6393    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397   -2.8785    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273   -1.5126    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -2.8591    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460   -0.0397   -2.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398    2.0997   -2.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016    2.8720   -3.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7493    1.6773   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1662   -1.2452    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0065    0.1583    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2031    0.3357    1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6592   -1.0675    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250    0.7735    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 16 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
  8 33  2  0
 33  2  1  0
 21 10  1  0
 31 24  1  0
 20 14  1  0
 32 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  5 38  1  0
  7 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 22 44  1  0
 23 45  1  0
 26 46  1  0
 27 47  1  0
 29 48  1  0
 29 49  1  0
 29 50  1  0
 30 51  1  0
 33 52  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₄H₁₉NO₇S

Average Mass

465.4800 Da

Monoisotopic Mass

465.08822 Da

IUPAC Name

3-(2,3-dihydroxy-5-methylphenoxy)-4,8-dihydroxy-1,10-dimethyl-6,7-dihydro-5-oxa-12-thia-7-azatetraphen-6-one

Traditional Name

3-(2,3-dihydroxy-5-methylphenoxy)-4,8-dihydroxy-1,10-dimethyl-7H-5-oxa-12-thia-7-azatetraphen-6-one

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=C(O)C(OC2=C(O)C3=C(C(C)=C2)C2=C(NC4=C(O)C=C(C)C=C4S2)C(=O)O3)=C1

InChI Identifier

InChI=1S/C24H19NO7S/c1-9-5-13(27)20(28)14(6-9)31-15-8-11(3)17-22(21(15)29)32-24(30)19-23(17)33-16-7-10(2)4-12(26)18(16)25-19/h4-8,25-29H,1-3H3

InChI Key

NNYOWPIPRRICQQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, 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
Aspergillus nidulans	NPAtlas	21913294

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Diarylthioether
Diaryl ether
Coumarin
1-benzopyran
Benzothiazine
Benzopyran
Aryl thioether
Phenol ether
M-cresol
Catechol
P-cresol
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Toluene
1-hydroxy-4-unsubstituted benzenoid
Pyran
Primary aromatic amine
Monocyclic benzene moiety
Benzenoid
Para-thiazine
Vinylogous thioester
Heteroaromatic compound
Lactone
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Thioether
Secondary amine
Amine
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.2	ALOGPS
logP	5	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	7.61	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	128.48 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	127.33 m³·mol⁻¹	ChemAxon
Polarizability	48.99 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

NPA014712

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435000

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56641735

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pheofungin C (NP0010296)

MOL for NP0010296 (Pheofungin C)

3D MOL for NP0010296 (Pheofungin C)

3D SDF for NP0010296 (Pheofungin C)

3D-SDF for NP0010296 (Pheofungin C)

PDB for NP0010296 (Pheofungin C)

3D PDB for NP0010296 (Pheofungin C)

SMILES for NP0010296 (Pheofungin C)

INCHI for NP0010296 (Pheofungin C)

Structure for NP0010296 (Pheofungin C)

3D Structure for NP0010296 (Pheofungin C)