NP-MRD: Showing NP-Card for Parnafungin A1 (NP0007739)

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Record Information

Version

2.0

Created at

2020-12-09 04:32:12 UTC

Updated at

2021-07-15 16:58:24 UTC

NP-MRD ID

NP0007739

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Parnafungin A1

Provided By

NPAtlas

Description

Parnafungin A1 belongs to the class of organic compounds known as chromenopyridines. These are aromatic heterocyclic compounds structurally characterized by a pyridine ring fused to a chromene moiety. Parnafungin A1 is found in Fusarium larvarum. Based on a literature review very few articles have been published on Parnafungin A1.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119023D          

 50 55  0  0  0  0            999 V2000
   -5.0723   -0.3007    2.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4487   -0.1403    1.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -0.7788    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340   -1.5123    2.2610 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4265   -1.4116    0.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369   -0.9079    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518   -1.7635    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310   -1.2657    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    0.0879    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5110    2.3119   -0.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497    0.4505   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228    1.2964   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048    2.6936   -0.3064 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


  Mrv1652306242119023D          

 50 55  0  0  0  0            999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  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
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 16  5  1  0  0  0  0
 32 23  1  0  0  0  0
 21  5  1  0  0  0  0
 32 27  2  0  0  0  0
 13  7  1  0  0  0  0
 33  9  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
  8 37  1  0  0  0  0
 12 38  1  0  0  0  0
 15 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  6  0  0  0
 22 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 33 49  1  0  0  0  0
 33 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007739

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(O[C@@]3(C(=O)OC([H])([H])[H])C(=C2O[H])C(=O)C([H])([H])C([H])([H])[C@]3([H])O[H])=C([H])C2=C1C1=C([H])C([H])=C([H])C3=C1N(OC3=O)C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H17NO9/c1-31-22(30)23-14(26)6-5-12(25)17(23)20(28)16-13(32-23)7-9-8-24-18-10(15(9)19(16)27)3-2-4-11(18)21(29)33-24/h2-4,7,14,26-28H,5-6,8H2,1H3/t14-,23+/m0/s1

> <INCHI_KEY>
JYGGQRZQMPCWOX-LFVRLGFBSA-N

> <FORMULA>
C23H17NO9

> <MOLECULAR_WEIGHT>
451.387

> <EXACT_MASS>
451.090331131

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
43.62090057445071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (10S,11S)-3,5,10-trihydroxy-7,19-dioxo-12,18-dioxa-17-azahexacyclo[15.6.1.0^{2,15}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1(23),2,4(13),5,14,20(24),21-heptaene-11-carboxylate

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
1.5468712836666667

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.116994347741995

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.106715295865317

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4047796605653353

> <JCHEM_POLAR_SURFACE_AREA>
142.83

> <JCHEM_REFRACTIVITY>
122.48669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (10S,11S)-3,5,10-trihydroxy-7,19-dioxo-12,18-dioxa-17-azahexacyclo[15.6.1.0^{2,15}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1(23),2,4(13),5,14,20(24),21-heptaene-11-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 55  0  0  0  0  0  0  0  0999 V2000
   -5.0723   -0.3007    2.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4487   -0.1403    1.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -0.7788    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340   -1.5123    2.2610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746   -0.6348    0.0755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4265   -1.4116    0.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369   -0.9079    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518   -1.7635    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310   -1.2657    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    0.0879    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    0.9923   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    2.3119   -0.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497    0.4505   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228    1.2964   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048    2.6936   -0.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325    0.7978   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5255    1.6325   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805    2.8202    0.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7603    1.0702   -0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8073   -0.3960   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886   -1.1266   -1.0293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7541   -2.4699   -0.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    0.6015    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543    1.9289   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4244    2.2653   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4050    1.3081    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958   -0.0270    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7518   -1.2332    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9918   -1.3439    0.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047   -2.1595    0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168   -1.6259    0.2794 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694   -0.3380    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337   -2.2703    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1314   -0.5671    2.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0129    0.6354    3.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5669   -1.1366    3.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -2.8198    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903    3.0860   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2232    3.0530   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9466    1.6211   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6118    1.3951   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2990   -0.6213   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4663   -0.9119   -0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430   -1.0673   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274   -2.9210   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3262    2.6747   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6789    3.3162   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4542    1.5613    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893   -2.9493    1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617   -2.8999   -0.6154 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
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 16  5  1  0
 32 23  1  0
 21  5  1  0
 32 27  2  0
 13  7  1  0
 33  9  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  8 37  1  0
 12 38  1  0
 15 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  6
 22 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 33 49  1  0
 33 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      -5.072  -0.301   2.988  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.449  -0.140   1.718  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.267  -0.779   1.409  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.734  -1.512   2.261  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.575  -0.635   0.076  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.427  -1.412   0.125  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.137  -0.908   0.100  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.952  -1.764   0.214  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.231  -1.266   0.188  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.399   0.088   0.048  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.349   0.992  -0.070  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.511   2.312  -0.206  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.050   0.451  -0.040  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.123   1.296  -0.147  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.005   2.694  -0.306  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.333   0.798  -0.101  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.526   1.633  -0.282  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.481   2.820   0.056  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.760   1.070  -0.860  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.807  -0.396  -1.023  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.489  -1.127  -1.029  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.754  -2.470  -0.767  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.763   0.602   0.025  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.054   1.929  -0.109  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.424   2.265  -0.112  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.405   1.308   0.011  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.096  -0.027   0.145  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.752  -1.233   0.287  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.992  -1.344   0.328  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.805  -2.159   0.363  0.00  0.00           O+0
HETATM   31  N   UNK     0       4.617  -1.626   0.279  0.00  0.00           N+0
HETATM   32  C   UNK     0       4.769  -0.338   0.147  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.334  -2.270   0.318  0.00  0.00           C+0
HETATM   34  H   UNK     0      -6.131  -0.567   2.824  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.013   0.635   3.588  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.567  -1.137   3.555  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.762  -2.820   0.322  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.990   3.086  -0.299  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.223   3.053  -1.248  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.947   1.621  -1.829  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.612   1.395  -0.215  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.299  -0.621  -2.014  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.466  -0.912  -0.273  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.943  -1.067  -1.974  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.027  -2.921  -0.276  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.326   2.675  -0.204  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.679   3.316  -0.217  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.454   1.561   0.009  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.189  -2.949   1.159  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.262  -2.900  -0.615  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   16   21                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   37                                                  
CONECT    9    8   10   33                                                  
CONECT   10    9   11   23                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   38                                                       
CONECT   13   11   14    7                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   39                                                       
CONECT   16   14   17    5                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   40   41                                             
CONECT   20   19   21   42   43                                             
CONECT   21   20   22    5   44                                             
CONECT   22   21   45                                                       
CONECT   23   10   24   32                                                  
CONECT   24   23   25   46                                                  
CONECT   25   24   26   47                                                  
CONECT   26   25   27   48                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   23   27                                                  
CONECT   33   31    9   49   50                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    8                                                            
CONECT   38   12                                                            
CONECT   39   15                                                            
CONECT   40   19                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
CONECT   48   26                                                            
CONECT   49   33                                                            
CONECT   50   33                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

RDKit          3D

50 55  0  0  0  0  0  0  0  0999 V2000
   -5.0723   -0.3007    2.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4487   -0.1403    1.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -0.7788    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340   -1.5123    2.2610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746   -0.6348    0.0755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4265   -1.4116    0.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369   -0.9079    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518   -1.7635    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310   -1.2657    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    0.0879    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    0.9923   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    2.3119   -0.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497    0.4505   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228    1.2964   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048    2.6936   -0.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325    0.7978   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5255    1.6325   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805    2.8202    0.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7603    1.0702   -0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8073   -0.3960   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886   -1.1266   -1.0293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7541   -2.4699   -0.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    0.6015    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543    1.9289   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4244    2.2653   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4050    1.3081    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958   -0.0270    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7518   -1.2332    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9918   -1.3439    0.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047   -2.1595    0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168   -1.6259    0.2794 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694   -0.3380    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337   -2.2703    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1314   -0.5671    2.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0129    0.6354    3.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5669   -1.1366    3.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -2.8198    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903    3.0860   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2232    3.0530   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9466    1.6211   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6118    1.3951   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2990   -0.6213   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4663   -0.9119   -0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430   -1.0673   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274   -2.9210   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3262    2.6747   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6789    3.3162   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4542    1.5613    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893   -2.9493    1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617   -2.8999   -0.6154 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
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 16  5  1  0
 32 23  1  0
 21  5  1  0
 32 27  2  0
 13  7  1  0
 33  9  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  8 37  1  0
 12 38  1  0
 15 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  6
 22 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 33 49  1  0
 33 50  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (10S,11S)-3,5,10-trihydroxy-7,19-dioxo-12,18-dioxa-17-azahexacyclo[15.6.1.0,.0,.0,.0,]tetracosa-1(24),2,4(13),5,14,20,22-heptaene-11-carboxylic acid	Generator

Chemical Formula

C₂₃H₁₇NO₉

Average Mass

451.3870 Da

Monoisotopic Mass

451.09033 Da

IUPAC Name

methyl (10S,11S)-3,5,10-trihydroxy-7,19-dioxo-12,18-dioxa-17-azahexacyclo[15.6.1.0^{2,15}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1(23),2,4(13),5,14,20(24),21-heptaene-11-carboxylate

Traditional Name

methyl (10S,11S)-3,5,10-trihydroxy-7,19-dioxo-12,18-dioxa-17-azahexacyclo[15.6.1.0^{2,15}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1(23),2,4(13),5,14,20(24),21-heptaene-11-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]12OC3=C(C(O)=C4C(CN5OC(=O)C6=C5C4=CC=C6)=C3)C(O)=C1C(=O)CC[C@@H]2O

InChI Identifier

InChI=1S/C23H17NO9/c1-31-22(30)23-14(26)6-5-12(25)17(23)20(28)16-13(32-23)7-9-8-24-18-10(15(9)19(16)27)3-2-4-11(18)21(29)33-24/h2-4,7,14,26-28H,5-6,8H2,1H3/t14-,23+/m0/s1

InChI Key

JYGGQRZQMPCWOX-LFVRLGFBSA-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
Fusarium larvarum	NPAtlas	18461935

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chromenopyridines. These are aromatic heterocyclic compounds structurally characterized by a pyridine ring fused to a chromene moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromenopyridines

Alternative Parents

Substituents

Xanthene
Phenanthridine
Dibenzopyran
Chromenopyridine
Benzoquinoline
Quinoline
1-hydroxy-4-unsubstituted benzenoid
Beta-hydroxy acid
Alkyl aryl ether
Benzenoid
Hydroxy acid
Heteroaromatic compound
Vinylogous amide
Vinylogous acid
Methyl ester
Isoxazole
Cyclic alcohol
Azole
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Azacycle
Polyol
Monocarboxylic acid or derivatives
Ether
Enol
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	1.48	ALOGPS
logP	1.55	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	5.11	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	142.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	122.49 m³·mol⁻¹	ChemAxon
Polarizability	43.62 Å³	ChemAxon
Number of Rings	6	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

NPA002018

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436483

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24886450

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Parnafungin A1 (NP0007739)

MOL for NP0007739 (Parnafungin A1)

3D MOL for NP0007739 (Parnafungin A1)

3D SDF for NP0007739 (Parnafungin A1)

3D-SDF for NP0007739 (Parnafungin A1)

PDB for NP0007739 (Parnafungin A1)

3D PDB for NP0007739 (Parnafungin A1)

SMILES for NP0007739 (Parnafungin A1)

INCHI for NP0007739 (Parnafungin A1)

Structure for NP0007739 (Parnafungin A1)

3D Structure for NP0007739 (Parnafungin A1)