NP-MRD: Showing NP-Card for Azanigerone C (NP0011031)

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Record Information

Version

2.0

Created at

2021-01-05 20:50:49 UTC

Updated at

2021-07-15 17:07:46 UTC

NP-MRD ID

NP0011031

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Azanigerone C

Provided By

NPAtlas

Description

Azanigerone C belongs to the class of organic compounds known as azaphilones. These are a structurally variable family of fungal polyketide metabolites possessing a highly oxygenated pyranoquinone bicyclic core, usually known as isochromene, and a quaternary carbon center. Azanigerone C is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Azanigerone C is found in Aspergillus niger ATCC 1015. Based on a literature review very few articles have been published on azanigerone C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107433D          

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  Mrv1652306242107433D          

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   -6.4357   -0.5079   -1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544   -1.0029    0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939   -1.0882   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7541    1.4103   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953    1.9249    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513    2.6288    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655    1.0771    1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    0.7538   -2.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217   -0.6157   -1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621    0.6554   -2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568    3.1366   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2409    1.9709   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1084    0.8666   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4159   -0.2727    2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6910   -1.2946   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3798   -3.1041    0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9700   -2.2024    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799   -3.0976   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7546   -1.2626    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767   -1.1599    1.6137 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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  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  2  0  0  0  0
 27 11  1  0  0  0  0
 26 16  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  1  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6 40  1  6  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 15 47  1  0  0  0  0
 17 48  1  0  0  0  0
 19 49  1  6  0  0  0
 20 50  1  0  0  0  0
 21 51  1  6  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 25 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011031

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C1=C([H])C2=C([H])C(=O)[C@](OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C(=O)C2=C([H])O1)C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O7/c1-6-11(2)7-12(3)20(26)28-21(5)17(23)9-14-8-16(18(24)13(4)22)27-10-15(14)19(21)25/h8-13,18,22,24H,6-7H2,1-5H3/t11-,12+,13-,18-,21-/m0/s1

> <INCHI_KEY>
BQPLVAHGIZMMKM-UHFFFAOYSA-N

> <FORMULA>
C21H28O7

> <MOLECULAR_WEIGHT>
392.448

> <EXACT_MASS>
392.183503242

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.36059505480614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7S)-3-[(1S,2S)-1,2-dihydroxypropyl]-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl (2R,4S)-2,4-dimethylhexanoate

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.408913939333333

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.243225013401378

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.908121404767307

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0721018073906423

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000002

> <JCHEM_REFRACTIVITY>
104.28430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S)-3-[(1S,2S)-1,2-dihydroxypropyl]-7-methyl-6,8-dioxoisochromen-7-yl (2R,4S)-2,4-dimethylhexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 57  0  0  0  0  0  0  0  0999 V2000
   -7.5930   -1.7370    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1143   -1.7918    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5900   -0.3577    0.0517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2713    0.2281   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959   -0.4737   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138    0.8393   -0.2823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6980    1.6650    0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606    0.6124   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199   -0.5626   -0.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    1.6430   -0.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2985    1.3537   -0.7930 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5026    0.4653   -2.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    2.5728   -1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5578    3.6736   -1.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    2.4156   -1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939    1.4559   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308    1.2853   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204    0.2668    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5863    0.0564    0.4027 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0755    0.1318    1.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090   -1.2485   -0.2226 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5275   -2.4522    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4076   -1.2692   -0.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054   -0.6086    1.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038   -0.4830    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609    0.5124    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070    0.6641    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476    0.2112    1.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8757   -2.5436    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8742   -0.7371    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0826   -1.9027   -0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5709   -2.2798    1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8683   -2.3050   -0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8397    0.1691    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7922    1.1648   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3002    0.5501   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4357   -0.5079   -1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544   -1.0029    0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939   -1.0882   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7541    1.4103   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953    1.9249    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513    2.6288    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655    1.0771    1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    0.7538   -2.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217   -0.6157   -1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621    0.6554   -2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568    3.1366   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2409    1.9709   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1084    0.8666   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4159   -0.2727    2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6910   -1.2946   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3798   -3.1041    0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9700   -2.2024    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799   -3.0976   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7546   -1.2626    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767   -1.1599    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 11 10  1  1
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 18 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 11  1  0
 26 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  1
  4 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  6
  7 41  1  0
  7 42  1  0
  7 43  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
 15 47  1  0
 17 48  1  0
 19 49  1  6
 20 50  1  0
 21 51  1  6
 22 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 25 56  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      -7.593  -1.737   0.405  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.114  -1.792   0.207  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.590  -0.358   0.052  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.271   0.228  -1.139  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.096  -0.474  -0.117  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.414   0.839  -0.282  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.698   1.665   0.969  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.961   0.612  -0.457  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.520  -0.563  -0.444  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.055   1.643  -0.635  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.299   1.354  -0.793  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.503   0.465  -2.027  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.113   2.573  -1.041  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.558   3.674  -1.244  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.564   2.416  -1.032  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.194   1.456  -0.374  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.631   1.285  -0.355  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.120   0.267   0.356  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.586   0.056   0.403  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.075   0.132   1.711  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.009  -1.248  -0.223  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.527  -2.452   0.529  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.408  -1.269  -0.217  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.305  -0.609   1.059  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.904  -0.483   1.070  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.361   0.512   0.380  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.907   0.664   0.376  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.248   0.211   1.346  0.00  0.00           O+0
HETATM   29  H   UNK     0      -7.876  -2.544   1.121  0.00  0.00           H+0
HETATM   30  H   UNK     0      -7.874  -0.737   0.759  0.00  0.00           H+0
HETATM   31  H   UNK     0      -8.083  -1.903  -0.596  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.571  -2.280   1.030  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.868  -2.305  -0.751  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.840   0.169   0.979  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.792   1.165  -1.501  0.00  0.00           H+0
HETATM   36  H   UNK     0      -7.300   0.550  -0.801  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.436  -0.508  -1.935  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.654  -1.003   0.734  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.894  -1.088  -1.033  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.754   1.410  -1.171  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.795   1.925   0.913  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.151   2.629   0.962  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.566   1.077   1.884  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.304   0.754  -2.738  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.422  -0.616  -1.751  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.462   0.655  -2.511  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.157   3.137  -1.605  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.241   1.971  -0.903  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.108   0.867  -0.160  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.416  -0.273   2.337  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.691  -1.295  -1.266  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.380  -3.104   0.867  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.970  -2.202   1.457  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.880  -3.098  -0.132  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.755  -1.263   0.710  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.277  -1.160   1.614  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3   32   33                                             
CONECT    3    2    4    5   34                                             
CONECT    4    3   35   36   37                                             
CONECT    5    3    6   38   39                                             
CONECT    6    5    7    8   40                                             
CONECT    7    6   41   42   43                                             
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13   27                                             
CONECT   12   11   44   45   46                                             
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   47                                                  
CONECT   16   15   17   26                                                  
CONECT   17   16   18   48                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20   21   49                                             
CONECT   20   19   50                                                       
CONECT   21   19   22   23   51                                             
CONECT   22   21   52   53   54                                             
CONECT   23   21   55                                                       
CONECT   24   18   25                                                       
CONECT   25   24   26   56                                                  
CONECT   26   25   27   16                                                  
CONECT   27   26   28   11                                                  
CONECT   28   27                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44   12                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   15                                                            
CONECT   48   17                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   25                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  114    0
END

RDKit          3D

56 57  0  0  0  0  0  0  0  0999 V2000
   -7.5930   -1.7370    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1143   -1.7918    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5900   -0.3577    0.0517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2713    0.2281   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959   -0.4737   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138    0.8393   -0.2823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6980    1.6650    0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606    0.6124   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199   -0.5626   -0.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    1.6430   -0.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2985    1.3537   -0.7930 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5026    0.4653   -2.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    2.5728   -1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5578    3.6736   -1.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    2.4156   -1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939    1.4559   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308    1.2853   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204    0.2668    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5863    0.0564    0.4027 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0755    0.1318    1.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090   -1.2485   -0.2226 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5275   -2.4522    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4076   -1.2692   -0.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054   -0.6086    1.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038   -0.4830    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609    0.5124    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070    0.6641    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476    0.2112    1.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8757   -2.5436    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8742   -0.7371    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0826   -1.9027   -0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5709   -2.2798    1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8683   -2.3050   -0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8397    0.1691    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7922    1.1648   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3002    0.5501   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4357   -0.5079   -1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544   -1.0029    0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939   -1.0882   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7541    1.4103   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953    1.9249    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513    2.6288    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655    1.0771    1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    0.7538   -2.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217   -0.6157   -1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621    0.6554   -2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568    3.1366   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2409    1.9709   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1084    0.8666   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4159   -0.2727    2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6910   -1.2946   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3798   -3.1041    0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9700   -2.2024    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799   -3.0976   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7546   -1.2626    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767   -1.1599    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 11 10  1  1
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 18 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 11  1  0
 26 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  1
  4 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  6
  7 41  1  0
  7 42  1  0
  7 43  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
 15 47  1  0
 17 48  1  0
 19 49  1  6
 20 50  1  0
 21 51  1  6
 22 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 25 56  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₁H₂₈O₇

Average Mass

392.4480 Da

Monoisotopic Mass

392.18350 Da

IUPAC Name

(7S)-3-[(1S,2S)-1,2-dihydroxypropyl]-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl (2R,4S)-2,4-dimethylhexanoate

Traditional Name

(7S)-3-[(1S,2S)-1,2-dihydroxypropyl]-7-methyl-6,8-dioxoisochromen-7-yl (2R,4S)-2,4-dimethylhexanoate

CAS Registry Number

Not Available

SMILES

CCC(C)CC(C)C(=O)OC1(C)C(=O)C=C2C=C(OC=C2C1=O)C(O)C(C)O

InChI Identifier

InChI=1S/C21H28O7/c1-6-11(2)7-12(3)20(26)28-21(5)17(23)9-14-8-16(18(24)13(4)22)27-10-15(14)19(21)25/h8-13,18,22,24H,6-7H2,1-5H3

InChI Key

BQPLVAHGIZMMKM-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 niger ATCC 1015	NPAtlas	22921072

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azaphilones. These are a structurally variable family of fungal polyketide metabolites possessing a highly oxygenated pyranoquinone bicyclic core, usually known as isochromene, and a quaternary carbon center.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azaphilones

Sub Class

Not Available

Direct Parent

Azaphilones

Alternative Parents

Substituents

Azaphilone
Fatty acid ester
Cyclohexenone
Alpha-acyloxy ketone
Pyran
Fatty acyl
Vinylogous ester
1,2-diol
Carboxylic acid ester
Ketone
Secondary alcohol
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Organic oxygen compound
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.6	ALOGPS
logP	2.41	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.91	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	104.28 m³·mol⁻¹	ChemAxon
Polarizability	42.36 Å³	ChemAxon
Number of Rings	2	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

NPA006968

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58827222

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122198271

PDB ID

Not Available

ChEBI ID

133854

Good Scents ID

Not Available

References

General References

Showing NP-Card for Azanigerone C (NP0011031)

MOL for NP0011031 (Azanigerone C)

3D MOL for NP0011031 (Azanigerone C)

3D SDF for NP0011031 (Azanigerone C)

3D-SDF for NP0011031 (Azanigerone C)

PDB for NP0011031 (Azanigerone C)

3D PDB for NP0011031 (Azanigerone C)

SMILES for NP0011031 (Azanigerone C)

INCHI for NP0011031 (Azanigerone C)

Structure for NP0011031 (Azanigerone C)

3D Structure for NP0011031 (Azanigerone C)