NP-MRD: Showing NP-Card for Versicamide B (NP0013154)

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Record Information

Version

2.0

Created at

2021-01-05 22:36:37 UTC

Updated at

2021-07-15 17:13:43 UTC

NP-MRD ID

NP0013154

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Versicamide B

Provided By

NPAtlas

Description

Versicamide B is found in Aspergillus.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119333D          

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M  END

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M  END


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 17  3  1  0  0  0  0
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  1 35  1  0  0  0  0
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 34 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013154

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C2=C3C(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]3([H])OC([H])([H])[H])=C([H])C([H])=C2C2=C1C(\C([H])=C([H])/N1C(=O)C3=C([H])C([H])([H])C([H])([H])N3C(=O)[C@]1([H])C2([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H31N3O4/c1-26(2)10-12-30-18(25(32)29-11-6-7-17(29)24(30)31)13-16-15-8-9-19-21(22(15)28-23(16)26)20(33-5)14-27(3,4)34-19/h7-10,12,18,20,28H,6,11,13-14H2,1-5H3/b12-10-/t18-,20-/m0/s1

> <INCHI_KEY>
PPVBHFZUHWABJT-DTCAWYJKSA-N

> <FORMULA>
C27H31N3O4

> <MOLECULAR_WEIGHT>
461.562

> <EXACT_MASS>
461.23145649

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
51.756402619260456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,12Z,19S)-19-methoxy-14,14,21,21-tetramethyl-22-oxa-5,11,16-triazahexacyclo[13.11.0.0^{3,11}.0^{5,9}.0^{17,26}.0^{18,23}]hexacosa-1(15),8,12,17,23,25-hexaene-4,10-dione

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
2.365287209666666

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.947668604430902

> <JCHEM_PKA_STRONGEST_BASIC>
-2.642716330005986

> <JCHEM_POLAR_SURFACE_AREA>
74.87

> <JCHEM_REFRACTIVITY>
131.0134

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,12Z,19S)-19-methoxy-14,14,21,21-tetramethyl-22-oxa-5,11,16-triazahexacyclo[13.11.0.0^{3,11}.0^{5,9}.0^{17,26}.0^{18,23}]hexacosa-1(15),8,12,17,23,25-hexaene-4,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 70  0  0  0  0  0  0  0  0999 V2000
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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      -3.373   2.583  -1.558  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.539   1.203  -1.521  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.518   0.749  -0.228  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.875   0.173   0.194  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.199  -1.123  -0.463  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.107  -1.898   0.487  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.046  -0.821  -1.690  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.071  -1.876  -0.767  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.813  -1.599  -0.280  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.892  -2.615  -0.080  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.641  -2.318   0.407  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.265  -1.008   0.711  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.889  -0.434   1.203  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.627   0.916   1.285  0.00  0.00           C+0
HETATM   15  N   UNK     0      -0.641   1.126   0.855  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.225  -0.034   0.493  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.488  -0.294   0.006  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.301   2.170   1.700  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.801   3.274   0.780  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.802   2.522   3.099  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.758   2.097   1.743  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.787   1.337   1.402  0.00  0.00           C+0
HETATM   23  N   UNK     0       3.928   0.091   0.757  0.00  0.00           N+0
HETATM   24  C   UNK     0       5.150   0.209   0.013  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.048   1.008   0.404  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.349  -0.595  -1.194  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.354  -0.699  -2.069  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.012  -1.675  -3.105  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.648  -2.181  -2.775  0.00  0.00           C+0
HETATM   30  N   UNK     0       4.285  -1.459  -1.554  0.00  0.00           N+0
HETATM   31  C   UNK     0       3.094  -1.511  -0.751  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.032  -1.850  -1.328  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.230  -1.165   0.663  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.019  -1.296   1.504  0.00  0.00           C+0
HETATM   35  H   UNK     0      -3.388   2.960  -2.601  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.405   2.896  -1.099  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.187   3.075  -1.006  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.372   1.627   0.451  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.823   0.095   1.311  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.654   0.922  -0.055  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.850  -1.239   0.941  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.643  -2.644  -0.134  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.515  -2.432   1.258  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.489  -0.332  -2.487  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.853  -0.127  -1.332  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.542  -1.770  -1.983  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.146  -3.657  -0.306  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.110  -3.094   0.576  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.149   2.048   0.793  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.554   4.060   0.616  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.455   2.858  -0.199  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.095   3.776   1.220  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.183   1.678   3.524  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.139   3.397   3.103  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.658   2.619   3.793  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.146   3.001   2.240  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.774   1.734   1.661  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.251  -0.097  -1.932  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.705  -2.534  -3.124  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.036  -1.140  -4.096  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.629  -3.269  -2.639  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.962  -1.928  -3.607  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.961  -1.934   1.084  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.381  -1.165   2.576  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.745  -2.392   1.489  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   17   38                                             
CONECT    4    3    5   39   40                                             
CONECT    5    4    6    7    8                                             
CONECT    6    5   41   42   43                                             
CONECT    7    5   44   45   46                                             
CONECT    8    5    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11   47                                                  
CONECT   11   10   12   48                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14   34                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16   49                                                  
CONECT   16   15   17   12                                                  
CONECT   17   16    3    9                                                  
CONECT   18   14   19   20   21                                             
CONECT   19   18   50   51   52                                             
CONECT   20   18   53   54   55                                             
CONECT   21   18   22   56                                                  
CONECT   22   21   23   57                                                  
CONECT   23   22   24   33                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30                                                  
CONECT   27   26   28   58                                                  
CONECT   28   27   29   59   60                                             
CONECT   29   28   30   61   62                                             
CONECT   30   29   31   26                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   23   63                                             
CONECT   34   33   13   64   65                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   15                                                            
CONECT   50   19                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   27                                                            
CONECT   59   28                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
CONECT   62   29                                                            
CONECT   63   33                                                            
CONECT   64   34                                                            
CONECT   65   34                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  140    0
END

RDKit          3D

65 70  0  0  0  0  0  0  0  0999 V2000
   -3.3729    2.5833   -1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5388    1.2028   -1.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5182    0.7489   -0.2278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8745    0.1730    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987   -1.1225   -0.4626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1073   -1.8976    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0459   -0.8205   -1.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0707   -1.8764   -0.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135   -1.5986   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918   -2.6148   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407   -2.3178    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650   -1.0081    0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -0.4340    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273    0.9164    1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407    1.1257    0.8553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -0.0335    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877   -0.2937    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007    2.1698    1.6995 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8007    3.2742    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8015    2.5217    3.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578    2.0972    1.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872    1.3370    1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276    0.0909    0.7571 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    0.2090    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    1.0080    0.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492   -0.5951   -1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539   -0.6994   -2.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0120   -1.6749   -3.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482   -2.1807   -2.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -1.4592   -1.5541 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   -1.5114   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322   -1.8497   -1.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303   -1.1653    0.6630 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0191   -1.2955    1.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3881    2.9603   -2.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054    2.8960   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873    3.0745   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717    1.6267    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8230    0.0953    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6542    0.9220   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8503   -1.2387    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6428   -2.6444   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5151   -2.4317    1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4885   -0.3322   -2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8533   -0.1267   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5419   -1.7702   -1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463   -3.6574   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097   -3.0936    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494    2.0479    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    4.0599    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553    2.8583   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950    3.7757    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832    1.6778    3.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390    3.3972    3.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    2.6188    3.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1460    3.0010    2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740    1.7343    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513   -0.0974   -1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7048   -2.5343   -3.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358   -1.1399   -4.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -3.2688   -2.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620   -1.9281   -3.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609   -1.9344    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814   -1.1655    2.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451   -2.3917    1.4894 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
  4  5  1  0
  5  6  1  1
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 14 18  1  0
 18 19  1  6
 18 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 17  3  1  0
 33 23  1  0
 17  9  1  0
 30 26  1  0
 16 12  1  0
 34 13  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  1
  4 39  1  0
  4 40  1  0
  6 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  7 46  1  0
 10 47  1  0
 11 48  1  0
 15 49  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 27 58  1  0
 28 59  1  0
 28 60  1  0
 29 61  1  0
 29 62  1  0
 33 63  1  1
 34 64  1  0
 34 65  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₇H₃₁N₃O₄

Average Mass

461.5620 Da

Monoisotopic Mass

461.23146 Da

IUPAC Name

(3S,12Z,19S)-19-methoxy-14,14,21,21-tetramethyl-22-oxa-5,11,16-triazahexacyclo[13.11.0.0^{3,11}.0^{5,9}.0^{17,26}.0^{18,23}]hexacosa-1(15),8,12,17,23,25-hexaene-4,10-dione

Traditional Name

(3S,12Z,19S)-19-methoxy-14,14,21,21-tetramethyl-22-oxa-5,11,16-triazahexacyclo[13.11.0.0^{3,11}.0^{5,9}.0^{17,26}.0^{18,23}]hexacosa-1(15),8,12,17,23,25-hexaene-4,10-dione

CAS Registry Number

Not Available

SMILES

COC1CC(C)(C)OC2=C1C1=C(C=C2)C2=C(N1)C(C)(C)\C=C/N1[C@@H](C2)C(=O)N2CCC=C2C1=O

InChI Identifier

InChI=1S/C27H31N3O4/c1-26(2)10-12-30-18(25(32)29-11-6-7-17(29)24(30)31)13-16-15-8-9-19-21(22(15)28-23(16)26)20(33-5)14-27(3,4)34-19/h7-10,12,18,20,28H,6,11,13-14H2,1-5H3/b12-10-/t18-,20?/m0/s1

InChI Key

PPVBHFZUHWABJT-DTCAWYJKSA-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	NPAtlas	25089636

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
3-alkylindole
Alpha-amino acid or derivatives
Indole or derivatives
Indole
2,5-dioxopiperazine
Dioxopiperazine
N-alkylpiperazine
Alkyl aryl ether
Benzenoid
Piperazine
1,4-diazinane
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrroline
Pyrrole
Lactam
Carboxamide group
Oxacycle
Azacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	4.18	ALOGPS
logP	2.37	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	14.95	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	74.87 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	131.01 m³·mol⁻¹	ChemAxon
Polarizability	51.76 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA001761

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34981366

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Versicamide B (NP0013154)

MOL for NP0013154 (Versicamide B)

3D MOL for NP0013154 (Versicamide B)

3D SDF for NP0013154 (Versicamide B)

3D-SDF for NP0013154 (Versicamide B)

PDB for NP0013154 (Versicamide B)

3D PDB for NP0013154 (Versicamide B)

SMILES for NP0013154 (Versicamide B)

INCHI for NP0013154 (Versicamide B)

Structure for NP0013154 (Versicamide B)

3D Structure for NP0013154 (Versicamide B)