NP-MRD: Showing NP-Card for Penicillipyrone B (NP0012421)

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Record Information

Version

2.0

Created at

2021-01-05 21:48:30 UTC

Updated at

2021-07-15 17:11:43 UTC

NP-MRD ID

NP0012421

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Penicillipyrone B

Provided By

NPAtlas

Description

Penicillipyrone B is found in Penicillium sp. Based on a literature review very few articles have been published on Penicillipyrone B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117083D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242117083D          

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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 11 24  1  0  0  0  0
  8  2  1  0  0  0  0
 22 10  1  0  0  0  0
 24  6  1  0  0  0  0
 22 14  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  3 28  1  0  0  0  0
 10 29  1  6  0  0  0
 11 30  1  1  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  6  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012421

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(OC2=C(C1=O)C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[C@@]3([H])C(C(=O)C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]1([H])O2)(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O4/c1-11-9-14(21)13-10-12-5-6-15-19(2,3)16(22)7-8-20(15,4)17(12)24-18(13)23-11/h9,12,15,17H,5-8,10H2,1-4H3/t12-,15-,17-,20-/m0/s1

> <INCHI_KEY>
CPKRFLHGFOUEQI-GKASHWOUSA-N

> <FORMULA>
C20H26O4

> <MOLECULAR_WEIGHT>
330.424

> <EXACT_MASS>
330.183109317

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.879684884629896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5aS,7aR,11aS,11bS)-2,8,8,11a-tetramethyl-4,5,5a,6,7,7a,8,9,10,11,11a,11b-dodecahydro-1,12-dioxatetraphene-4,9-dione

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
4.068747558666667

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.768045470165436

> <JCHEM_PKA_STRONGEST_BASIC>
-4.933902898948757

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
101.759

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5aS,7aR,11aS,11bS)-2,8,8,11a-tetramethyl-5,5a,6,7,7a,10,11,11b-octahydro-1,12-dioxatetraphene-4,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
    6.0359    1.3331    1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623    0.5906    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2973   -0.4933    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256   -1.1941   -0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168   -2.1773   -1.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876   -0.8107   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7429    0.2796    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    0.9158    0.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    0.6835    0.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883    0.1461   -0.3596 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6112   -1.3373   -0.5070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5474   -1.9014   -1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -1.6687   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938   -0.1897   -0.3662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3685    0.2526    0.0306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7248   -0.0386    1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4454   -0.2916   -0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725    1.7386   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773    2.3249   -0.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376    2.4902    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    1.9245    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076    0.4218    0.4306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6954   -0.1357    1.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238   -1.5419   -1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435    1.9066    2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8159    0.6422    2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4897    2.0280    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3519   -0.7805    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    0.5927   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527   -1.8682    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963   -1.3120   -2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -2.9700   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221   -2.1901   -0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609   -2.1848    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588    0.1842   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837    0.5904    2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088    0.2625    1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101   -1.1182    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5407   -1.3921   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3417    0.0891   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4168    0.1123   -0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866    2.5336    1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394    3.5459    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036    2.2493    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414    2.4191   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185    0.6610    2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -0.5069    1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495   -0.9525    2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692   -2.6306   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044   -1.2320   -2.2672 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 11 24  1  0
  8  2  1  0
 22 10  1  0
 24  6  1  0
 22 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
 10 29  1  6
 11 30  1  1
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  6
 16 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 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       6.036   1.333   1.637  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.962   0.591   0.902  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.297  -0.493   0.107  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.326  -1.194  -0.580  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.617  -2.177  -1.303  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.988  -0.811  -0.476  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.743   0.280   0.337  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.700   0.916   0.972  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.424   0.684   0.459  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.388   0.146  -0.360  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.611  -1.337  -0.507  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.547  -1.901  -1.281  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.810  -1.669  -0.447  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.994  -0.190  -0.366  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.369   0.253   0.031  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.725  -0.039   1.452  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.445  -0.292  -0.855  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.373   1.739  -0.126  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.177   2.325  -0.828  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.338   2.490   0.623  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.977   1.925   0.530  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.908   0.422   0.431  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.695  -0.136   1.792  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.924  -1.542  -1.201  0.00  0.00           C+0
HETATM   25  H   UNK     0       5.543   1.907   2.446  0.00  0.00           H+0
HETATM   26  H   UNK     0       6.816   0.642   2.015  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.490   2.028   0.893  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.352  -0.781   0.037  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.355   0.593  -1.357  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.653  -1.868   0.462  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.696  -1.312  -2.214  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.420  -2.970  -1.539  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.622  -2.190  -0.992  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.661  -2.185   0.496  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.859   0.184  -1.429  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.184   0.590   2.189  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.809   0.263   1.569  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.710  -1.118   1.700  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.541  -1.392  -0.830  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.342   0.089  -1.906  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.417   0.112  -0.494  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.687   2.534   1.695  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.339   3.546   0.279  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.404   2.249   1.437  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.441   2.419  -0.329  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.819   0.661   2.584  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.358  -0.507   1.967  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.349  -0.953   2.088  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.169  -2.631  -1.119  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.904  -1.232  -2.267  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    1    3    8                                                  
CONECT    3    2    4   28                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   24                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11   22   29                                             
CONECT   11   10   12   24   30                                             
CONECT   12   11   13   31   32                                             
CONECT   13   12   14   33   34                                             
CONECT   14   13   15   22   35                                             
CONECT   15   14   16   17   18                                             
CONECT   16   15   36   37   38                                             
CONECT   17   15   39   40   41                                             
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   42   43                                             
CONECT   21   20   22   44   45                                             
CONECT   22   21   23   10   14                                             
CONECT   23   22   46   47   48                                             
CONECT   24   11    6   49   50                                             
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    3                                                            
CONECT   29   10                                                            
CONECT   30   11                                                            
CONECT   31   12                                                            
CONECT   32   12                                                            
CONECT   33   13                                                            
CONECT   34   13                                                            
CONECT   35   14                                                            
CONECT   36   16                                                            
CONECT   37   16                                                            
CONECT   38   16                                                            
CONECT   39   17                                                            
CONECT   40   17                                                            
CONECT   41   17                                                            
CONECT   42   20                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   21                                                            
CONECT   46   23                                                            
CONECT   47   23                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
CONECT   50   24                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

RDKit          3D

50 53  0  0  0  0  0  0  0  0999 V2000
    6.0359    1.3331    1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623    0.5906    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2973   -0.4933    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256   -1.1941   -0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168   -2.1773   -1.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876   -0.8107   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7429    0.2796    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    0.9158    0.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    0.6835    0.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883    0.1461   -0.3596 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6112   -1.3373   -0.5070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5474   -1.9014   -1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -1.6687   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938   -0.1897   -0.3662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3685    0.2526    0.0306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7248   -0.0386    1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4454   -0.2916   -0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725    1.7386   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773    2.3249   -0.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376    2.4902    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    1.9245    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076    0.4218    0.4306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6954   -0.1357    1.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238   -1.5419   -1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435    1.9066    2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8159    0.6422    2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4897    2.0280    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3519   -0.7805    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    0.5927   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527   -1.8682    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963   -1.3120   -2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -2.9700   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221   -2.1901   -0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609   -2.1848    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588    0.1842   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837    0.5904    2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088    0.2625    1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101   -1.1182    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5407   -1.3921   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3417    0.0891   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4168    0.1123   -0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866    2.5336    1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394    3.5459    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036    2.2493    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414    2.4191   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185    0.6610    2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -0.5069    1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495   -0.9525    2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692   -2.6306   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044   -1.2320   -2.2672 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 11 24  1  0
  8  2  1  0
 22 10  1  0
 24  6  1  0
 22 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
 10 29  1  6
 11 30  1  1
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  6
 16 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₄

Average Mass

330.4240 Da

Monoisotopic Mass

330.18311 Da

IUPAC Name

(5aS,7aR,11aS,11bS)-2,8,8,11a-tetramethyl-4,5,5a,6,7,7a,8,9,10,11,11a,11b-dodecahydro-1,12-dioxatetraphene-4,9-dione

Traditional Name

(5aS,7aR,11aS,11bS)-2,8,8,11a-tetramethyl-5,5a,6,7,7a,10,11,11b-octahydro-1,12-dioxatetraphene-4,9-dione

CAS Registry Number

Not Available

SMILES

CC1=CC(=O)C2=C(O[C@H]3[C@@H](CC[C@H]4C(C)(C)C(=O)CC[C@]34C)C2)O1

InChI Identifier

InChI=1S/C20H26O4/c1-11-9-14(21)13-10-12-5-6-15-19(2,3)16(22)7-8-20(15,4)17(12)24-18(13)23-11/h9,12,15,17H,5-8,10H2,1-4H3/t12-,15-,17-,20-/m0/s1

InChI Key

CPKRFLHGFOUEQI-GKASHWOUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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
Penicillium sp.	NPAtlas	24437979

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.34	ALOGPS
logP	4.07	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	19.77	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	101.76 m³·mol⁻¹	ChemAxon
Polarizability	36.88 Å³	ChemAxon
Number of Rings	4	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

NPA007778

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437170

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585263

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Penicillipyrone B (NP0012421)

MOL for NP0012421 (Penicillipyrone B)

3D MOL for NP0012421 (Penicillipyrone B)

3D SDF for NP0012421 (Penicillipyrone B)

3D-SDF for NP0012421 (Penicillipyrone B)

PDB for NP0012421 (Penicillipyrone B)

3D PDB for NP0012421 (Penicillipyrone B)

SMILES for NP0012421 (Penicillipyrone B)

INCHI for NP0012421 (Penicillipyrone B)

Structure for NP0012421 (Penicillipyrone B)

3D Structure for NP0012421 (Penicillipyrone B)