NP-MRD: Showing NP-Card for Vermixocin A (NP0004818)

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Record Information

Version

2.0

Created at

2020-12-09 02:13:30 UTC

Updated at

2021-07-15 16:50:15 UTC

NP-MRD ID

NP0004818

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Vermixocin A

Provided By

NPAtlas

Description

Vermixocin A is found in Penicillium and Talaromyces flavus. Based on a literature review very few articles have been published on 16-hydroxy-6-(1-hydroxy-3-methylbutyl)-7-methoxy-14-methyl-2,10-dioxatricyclo[10.4.0.0³,⁸]Hexadeca-1(12),3(8),4,6,13,15-hexaen-9-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242121113D          

 51 53  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242121113D          

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    7.0644    2.2532   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6438    0.7476   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801    3.4006    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    3.1041    1.7693 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 14  3  1  0  0  0  0
 26 19  1  0  0  0  0
 27 13  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  5 31  1  6  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  6  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004818

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2OC3=C(C(OC([H])([H])[H])=C(C([H])=C3[H])[C@@]([H])(O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)OC([H])([H])C2=C([H])C(=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O6/c1-11(2)7-15(22)14-5-6-17-18(20(14)25-4)21(24)26-10-13-8-12(3)9-16(23)19(13)27-17/h5-6,8-9,11,15,22-23H,7,10H2,1-4H3/t15-/m0/s1

> <INCHI_KEY>
UOWGLBYIKHMCIS-UHFFFAOYSA-N

> <FORMULA>
C21H24O6

> <MOLECULAR_WEIGHT>
372.417

> <EXACT_MASS>
372.157288493

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.649787774246626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16-hydroxy-6-[(1S)-1-hydroxy-3-methylbutyl]-7-methoxy-14-methyl-2,10-dioxatricyclo[10.4.0.0^{3,8}]hexadeca-1(16),3(8),4,6,12,14-hexaen-9-one

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.98375748

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.164331715859372

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.395530739010175

> <JCHEM_PKA_STRONGEST_BASIC>
-3.208422826699426

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
101.27229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-hydroxy-6-[(1S)-1-hydroxy-3-methylbutyl]-7-methoxy-14-methyl-2,10-dioxatricyclo[10.4.0.0^{3,8}]hexadeca-1(16),3(8),4,6,12,14-hexaen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
   -1.2818   -2.9078   -1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1108   -2.7582    0.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912   -1.4775    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450   -0.6093    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037   -1.1321    0.7271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5918   -2.0270    1.7630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4041   -0.1432    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3736    0.8150   -0.4838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4472    0.0861   -1.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5385    1.7716   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943    0.6703    1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4030    1.1322    1.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213    0.2709    1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3848   -1.0186    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596   -2.1560    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588   -3.2357    0.5897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184   -2.1684   -0.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -1.6580    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -0.2028    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    0.0852   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672    1.3661   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0372    1.6669   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8885    2.3934    0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024    2.1150    0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842    3.1952    1.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1003    0.8353    0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211    0.9707    1.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651   -3.3959   -1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -3.5876   -1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -1.9300   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925   -1.7890   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986   -2.8601    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4055   -0.6158    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3646    0.4427    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4454    1.3899   -0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8895    0.8000   -2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328   -0.1536   -2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1182   -0.7825   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3796    1.2912   -0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2964    2.7490   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8553    1.9980    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972    1.3523    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    2.1299    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062   -1.8801   -0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606   -2.1229    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8132   -0.6828   -0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5199    2.2622    0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0644    2.2532   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6438    0.7476   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801    3.4006    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    3.1041    1.7693 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
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 14  3  1  0
 26 19  1  0
 27 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  6
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  6
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  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      -1.282  -2.908  -1.306  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.111  -2.758   0.112  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.891  -1.478   0.560  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.945  -0.609   0.867  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.304  -1.132   0.727  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.592  -2.027   1.763  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.404  -0.143   0.673  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.374   0.815  -0.484  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.447   0.086  -1.816  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.539   1.772  -0.430  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.694   0.670   1.314  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.403   1.132   1.469  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.621   0.271   1.165  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.385  -1.019   0.718  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.260  -2.156   0.357  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.659  -3.236   0.590  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.518  -2.168  -0.149  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.773  -1.658   0.137  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.867  -0.203   0.374  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.166   0.085  -0.078  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.667   1.366  -0.023  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.037   1.667  -0.499  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.888   2.393   0.481  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.602   2.115   0.929  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.884   3.195   1.420  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.100   0.835   0.876  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.821   0.971   1.401  0.00  0.00           O+0
HETATM   28  H   UNK     0      -0.465  -3.396  -1.818  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.175  -3.588  -1.454  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.452  -1.930  -1.795  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.293  -1.789  -0.197  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.999  -2.860   1.461  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.406  -0.616   0.677  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.365   0.443   1.636  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.445   1.390  -0.503  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.890   0.800  -2.541  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.433  -0.154  -2.210  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.118  -0.783  -1.760  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.380   1.291  -0.996  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.296   2.749  -0.902  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.855   1.998   0.621  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.497   1.352   1.579  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.234   2.130   1.817  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.506  -1.880  -0.713  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.261  -2.123   1.052  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.813  -0.683  -0.479  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.520   2.262   0.329  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.064   2.253  -1.431  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.644   0.748  -0.599  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.280   3.401   0.524  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.948   3.104   1.769  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7   31                                             
CONECT    6    5   32                                                       
CONECT    7    5    8   33   34                                             
CONECT    8    7    9   10   35                                             
CONECT    9    8   36   37   38                                             
CONECT   10    8   39   40   41                                             
CONECT   11    4   12   42                                                  
CONECT   12   11   13   43                                                  
CONECT   13   12   14   27                                                  
CONECT   14   13   15    3                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   44   45                                             
CONECT   19   18   20   26                                                  
CONECT   20   19   21   46                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   47   48   49                                             
CONECT   23   21   24   50                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   51                                                       
CONECT   26   24   27   19                                                  
CONECT   27   26   13                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   20                                                            
CONECT   47   22                                                            
CONECT   48   22                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   25                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

RDKit          3D

51 53  0  0  0  0  0  0  0  0999 V2000
   -1.2818   -2.9078   -1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1108   -2.7582    0.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912   -1.4775    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450   -0.6093    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037   -1.1321    0.7271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5918   -2.0270    1.7630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4041   -0.1432    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3736    0.8150   -0.4838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4472    0.0861   -1.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5385    1.7716   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943    0.6703    1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4030    1.1322    1.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213    0.2709    1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3848   -1.0186    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596   -2.1560    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588   -3.2357    0.5897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184   -2.1684   -0.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -1.6580    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -0.2028    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    0.0852   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672    1.3661   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0372    1.6669   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8885    2.3934    0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024    2.1150    0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842    3.1952    1.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1003    0.8353    0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211    0.9707    1.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651   -3.3959   -1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -3.5876   -1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -1.9300   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925   -1.7890   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986   -2.8601    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4055   -0.6158    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3646    0.4427    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4454    1.3899   -0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8895    0.8000   -2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328   -0.1536   -2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1182   -0.7825   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3796    1.2912   -0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2964    2.7490   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8553    1.9980    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972    1.3523    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    2.1299    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062   -1.8801   -0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606   -2.1229    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8132   -0.6828   -0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5199    2.2622    0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0644    2.2532   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6438    0.7476   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801    3.4006    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    3.1041    1.7693 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
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 14  3  1  0
 26 19  1  0
 27 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  6
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  6
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-(1'-Hydroxy-3'-methylbutyl)-11-hydroxy-4-methoxy-9-methyl-5H,7H-dibenzo(c,F)(1,5)-dioxocin-5-one	MeSH
Vermixocin a	MeSH

Chemical Formula

C₂₁H₂₄O₆

Average Mass

372.4170 Da

Monoisotopic Mass

372.15729 Da

IUPAC Name

16-hydroxy-6-[(1S)-1-hydroxy-3-methylbutyl]-7-methoxy-14-methyl-2,10-dioxatricyclo[10.4.0.0^{3,8}]hexadeca-1(16),3(8),4,6,12,14-hexaen-9-one

Traditional Name

16-hydroxy-6-[(1S)-1-hydroxy-3-methylbutyl]-7-methoxy-14-methyl-2,10-dioxatricyclo[10.4.0.0^{3,8}]hexadeca-1(16),3(8),4,6,12,14-hexaen-9-one

CAS Registry Number

Not Available

SMILES

COC1=C(C=CC2=C1C(=O)OCC1=CC(C)=CC(O)=C1O2)C(O)CC(C)C

InChI Identifier

InChI=1S/C21H24O6/c1-11(2)7-15(22)14-5-6-17-18(20(14)25-4)21(24)26-10-13-8-12(3)9-16(23)19(13)27-17/h5-6,8-9,11,15,22-23H,7,10H2,1-4H3

InChI Key

UOWGLBYIKHMCIS-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
Penicillium	NPAtlas	1399847
Talaromyces flavus	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Penicillium simplicissimum IFM53375	KNApSAcK Database	22123792
Penicillium vermiculatum	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Alcohol
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:65443 )
secondary alcohol (CHEBI:65443 )
phenols (CHEBI:65443 )
lactone (CHEBI:65443 )
dibenzodioxocine (CHEBI:65443 )

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	3.68	ALOGPS
logP	3.98	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	8.4	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.27 m³·mol⁻¹	ChemAxon
Polarizability	40.65 Å³	ChemAxon
Number of Rings	3	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

NPA003478

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8018144

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9842429

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Vermixocin A (NP0004818)

MOL for NP0004818 (Vermixocin A)

3D MOL for NP0004818 (Vermixocin A)

3D SDF for NP0004818 (Vermixocin A)

3D-SDF for NP0004818 (Vermixocin A)

PDB for NP0004818 (Vermixocin A)

3D PDB for NP0004818 (Vermixocin A)

SMILES for NP0004818 (Vermixocin A)

INCHI for NP0004818 (Vermixocin A)

Structure for NP0004818 (Vermixocin A)

3D Structure for NP0004818 (Vermixocin A)