NP-MRD: Showing NP-Card for Chaetomugilide B (NP0011666)

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Record Information

Version

2.0

Created at

2021-01-05 21:17:20 UTC

Updated at

2021-07-15 17:09:34 UTC

NP-MRD ID

NP0011666

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chaetomugilide B

Provided By

NPAtlas

Description

Chaetomugilide B is found in Chaetomium. Based on a literature review very few articles have been published on Chaetomugilide B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242116583D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242116583D          

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   -5.9825   -1.8878    0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1674    1.7366    2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9252    2.0980    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5699    0.3174    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509    1.9688    2.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2360    2.2580    2.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1483    1.8586   -1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9853    2.4123    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2255    2.1044    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609   -2.7181    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080   -2.2994   -2.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692   -2.4147   -2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -3.9620   -2.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
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 15 22  2  0  0  0  0
 22 23  1  0  0  0  0
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 26 27  2  0  0  0  0
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 28 29  1  6  0  0  0
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 31 32  2  0  0  0  0
 31  7  1  0  0  0  0
 28  8  1  0  0  0  0
 23  9  1  0  0  0  0
  1 33  1  0  0  0  0
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  2 36  1  0  0  0  0
  4 37  1  0  0  0  0
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 22 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011666

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])N1C([H])=C2C3=C(C(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C(=O)O[C@@]3(C(=O)C(Cl)=C2C([H])=C1\C([H])=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H28ClNO5/c1-6-14(3)8-9-16-12-17-18(13-27(16)10-11-28)20-19(22(29)15(4)7-2)24(31)32-25(20,5)23(30)21(17)26/h7-9,12-14,28H,6,10-11H2,1-5H3/b9-8+,15-7+/t14-,25-/m0/s1

> <INCHI_KEY>
ZWHHMQBLGKFXFB-SXBQZSJRSA-N

> <FORMULA>
C25H28ClNO5

> <MOLECULAR_WEIGHT>
457.95

> <EXACT_MASS>
457.1656007

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
49.991785189860195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6aS)-5-chloro-2-(2-hydroxyethyl)-6a-methyl-9-[(2E)-2-methylbut-2-enoyl]-3-[(1E,3S)-3-methylpent-1-en-1-yl]-2H,6H,6aH,8H-furo[2,3-h]isoquinoline-6,8-dione

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.9399270399999997

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.56585731456066

> <JCHEM_PKA_STRONGEST_BASIC>
3.6914671711883194

> <JCHEM_POLAR_SURFACE_AREA>
83.91

> <JCHEM_REFRACTIVITY>
129.26039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6aS)-5-chloro-2-(2-hydroxyethyl)-6a-methyl-9-[(2E)-2-methylbut-2-enoyl]-3-[(1E,3S)-3-methylpent-1-en-1-yl]furo[2,3-h]isoquinoline-6,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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   -0.1538   -2.2815   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
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  8  9  1  0
  9 10  2  0
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 13 14  1  0
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 15 16  1  0
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 17 18  1  0
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 18 20  1  0
 20 21  1  0
 15 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31  7  1  0
 28  8  1  0
 23  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  4 37  1  0
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  4 39  1  0
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 12 41  1  0
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 18 48  1  1
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 21 56  1  0
 22 57  1  0
 29 58  1  0
 29 59  1  0
 29 60  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      -6.990   2.025   1.430  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.058   0.979   0.819  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.793   1.060   1.121  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.414   2.235   2.071  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.706   0.220   0.765  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.556   0.682   1.181  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.652  -1.009   0.045  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.560  -1.591  -0.398  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.147  -1.243  -0.345  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.754  -0.042  -0.573  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.689   0.312  -0.508  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.852   1.661  -0.830  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.976   2.492  -1.124  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.729   2.143  -2.253  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.655  -0.659  -0.198  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.067  -0.510  -0.032  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.040   0.313  -0.060  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.477  -0.201   0.236  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.371   0.085  -0.941  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.008   0.544   1.435  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.019   2.022   1.086  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.244  -1.957   0.040  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.154  -2.281  -0.029  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.609  -3.545   0.068  0.00  0.00           C+0
HETATM   25 Cl   UNK     0       0.541  -4.803   0.452  0.00  0.00          Cl+0
HETATM   26  C   UNK     0      -2.002  -3.903  -0.204  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.456  -4.977   0.172  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.885  -2.939  -0.953  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.552  -2.937  -2.419  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.231  -3.078  -0.764  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.772  -1.931  -0.169  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.982  -1.888   0.060  0.00  0.00           O+0
HETATM   33  H   UNK     0      -6.487   3.018   1.426  0.00  0.00           H+0
HETATM   34  H   UNK     0      -7.167   1.737   2.478  0.00  0.00           H+0
HETATM   35  H   UNK     0      -7.925   2.098   0.862  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.570   0.317   0.173  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.451   1.969   2.489  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.236   2.258   2.818  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.463   3.180   1.504  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.473   0.700  -0.872  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.151   2.282  -0.099  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.148   1.859  -1.795  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.518   3.519  -1.495  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.626   2.871  -0.329  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.141   1.819  -2.973  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.554  -1.547   0.222  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.075   1.338  -0.231  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.378  -1.257   0.495  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.909   0.830  -1.634  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.445  -0.866  -1.525  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.406   0.362  -0.647  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.427   0.338   2.351  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.054   0.253   1.619  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.758   2.520   1.723  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.985   2.412   1.245  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.226   2.104   0.001  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.961  -2.718   0.272  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.308  -2.299  -2.922  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.569  -2.415  -2.551  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.509  -3.962  -2.842  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3   36                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   37   38   39                                             
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   31                                                  
CONECT    8    7    9   28                                                  
CONECT    9    8   10   23                                                  
CONECT   10    9   11   40                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   41   42                                             
CONECT   13   12   14   43   44                                             
CONECT   14   13   45                                                       
CONECT   15   11   16   22                                                  
CONECT   16   15   17   46                                                  
CONECT   17   16   18   47                                                  
CONECT   18   17   19   20   48                                             
CONECT   19   18   49   50   51                                             
CONECT   20   18   21   52   53                                             
CONECT   21   20   54   55   56                                             
CONECT   22   15   23   57                                                  
CONECT   23   22   24    9                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30    8                                             
CONECT   29   28   58   59   60                                             
CONECT   30   28   31                                                       
CONECT   31   30   32    7                                                  
CONECT   32   31                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40   10                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   29                                                            
CONECT   59   29                                                            
CONECT   60   29                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

RDKit          3D

60 62  0  0  0  0  0  0  0  0999 V2000
   -6.9902    2.0254    1.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0577    0.9793    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7927    1.0595    1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4135    2.2347    2.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7063    0.2204    0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    0.6823    1.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520   -1.0094    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602   -1.5909   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467   -1.2430   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542   -0.0420   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893    0.3121   -0.5085 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520    1.6608   -0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765    2.4921   -1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293    2.1429   -2.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547   -0.6589   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670   -0.5101   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396    0.3127   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4770   -0.2008    0.2356 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3706    0.0852   -0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    0.5443    1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0193    2.0217    1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436   -1.9567    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538   -2.2815   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088   -3.5447    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409   -4.8031    0.4517 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017   -3.9026   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556   -4.9770    0.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8850   -2.9393   -0.9529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5520   -2.9369   -2.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2311   -3.0779   -0.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7723   -1.9306   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9825   -1.8878    0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4866    3.0184    1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1674    1.7366    2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9252    2.0980    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5699    0.3174    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509    1.9688    2.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2360    2.2580    2.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4627    3.1803    1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732    0.6996   -0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1511    2.2822   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    1.8586   -1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    3.5191   -1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264    2.8713   -0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    1.8193   -2.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535   -1.5468    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    1.3377   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782   -1.2573    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9089    0.8301   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4452   -0.8655   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4059    0.3616   -0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    0.3377    2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0541    0.2526    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7584    2.5196    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853    2.4123    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2255    2.1044    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609   -2.7181    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080   -2.2994   -2.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692   -2.4147   -2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -3.9620   -2.8423 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 15 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31  7  1  0
 28  8  1  0
 23  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  1
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 29 58  1  0
 29 59  1  0
 29 60  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₅H₂₈ClNO₅

Average Mass

457.9500 Da

Monoisotopic Mass

457.16560 Da

IUPAC Name

(6aS)-5-chloro-2-(2-hydroxyethyl)-6a-methyl-9-[(2E)-2-methylbut-2-enoyl]-3-[(1E,3S)-3-methylpent-1-en-1-yl]-2H,6H,6aH,8H-furo[2,3-h]isoquinoline-6,8-dione

Traditional Name

(6aS)-5-chloro-2-(2-hydroxyethyl)-6a-methyl-9-[(2E)-2-methylbut-2-enoyl]-3-[(1E,3S)-3-methylpent-1-en-1-yl]furo[2,3-h]isoquinoline-6,8-dione

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)C(C)=CC)=C3C2=CN1CCO

InChI Identifier

InChI=1S/C25H28ClNO5/c1-6-14(3)8-9-16-12-17-18(13-27(16)10-11-28)20-19(22(29)15(4)7-2)24(31)32-25(20,5)23(30)21(17)26/h7-9,12-14,28H,6,10-11H2,1-5H3/t14-,25-/m0/s1

InChI Key

ZWHHMQBLGKFXFB-SXBQZSJRSA-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
Chaetomium	NPAtlas	23562244

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	4.28	ALOGPS
logP	3.94	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	15.57	ChemAxon
pKa (Strongest Basic)	3.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	129.26 m³·mol⁻¹	ChemAxon
Polarizability	49.99 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	Yes	ChemAxon

External Links

NPAtlas ID

NPA007878

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441013

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585298

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Chaetomugilide B (NP0011666)

MOL for NP0011666 (Chaetomugilide B)

3D MOL for NP0011666 (Chaetomugilide B)

3D SDF for NP0011666 (Chaetomugilide B)

3D-SDF for NP0011666 (Chaetomugilide B)

PDB for NP0011666 (Chaetomugilide B)

3D PDB for NP0011666 (Chaetomugilide B)

SMILES for NP0011666 (Chaetomugilide B)

INCHI for NP0011666 (Chaetomugilide B)

Structure for NP0011666 (Chaetomugilide B)

3D Structure for NP0011666 (Chaetomugilide B)