NP-MRD: Showing NP-Card for ICM0301 C (NP0005298)

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Record Information

Version

2.0

Created at

2020-12-09 02:34:39 UTC

Updated at

2021-07-15 16:51:36 UTC

NP-MRD ID

NP0005298

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ICM0301 C

Provided By

NPAtlas

Description

ICM0301 C belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. ICM0301 C is found in Aspergillus. Based on a literature review very few articles have been published on ICM0301 C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118183D          

 63 65  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118183D          

 63 65  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27  5  1  0  0  0  0
 24 16  1  0  0  0  0
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  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
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 28 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005298

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])[C@]3([H])O[C@]3(C([H])([H])[H])[C@@]([H])(C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(\C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@]2([H])C([H])([H])[C@@]1([H])Cl

> <INCHI_IDENTIFIER>
InChI=1S/C24H35ClO3/c1-7-14(3)21-16(11-9-10-15(4)19(26)8-2)17-12-20(25)23(5,27)13-18(17)22-24(21,6)28-22/h7,9-11,16-18,20-22,27H,8,12-13H2,1-6H3/b11-9+,14-7+,15-10+/t16-,17-,18+,20+,21-,22-,23+,24+/m0/s1

> <INCHI_KEY>
PHSSIDQQMMOHAI-QLKLMDKZSA-N

> <FORMULA>
C24H35ClO3

> <MOLECULAR_WEIGHT>
406.99

> <EXACT_MASS>
406.2274727

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
46.96939469608492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E,6E)-7-[(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(2E)-but-2-en-2-yl]-5-chloro-6-hydroxy-1a,6-dimethyl-decahydronaphtho[1,2-b]oxiren-3-yl]-4-methylhepta-4,6-dien-3-one

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
4.841235291666667

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.012388979986834

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2307809318738236

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
117.34050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E,6E)-7-[(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(2E)-but-2-en-2-yl]-5-chloro-6-hydroxy-1a,6-dimethyl-octahydronaphtho[1,2-b]oxiren-3-yl]-4-methylhepta-4,6-dien-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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  1 30  1  0
  1 31  1  0
  2 32  1  0
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  5 36  1  6
  6 37  1  6
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 24 59  1  6
 25 60  1  1
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 28 62  1  0
 28 63  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      -0.192   4.679  -0.206  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.403   3.184  -0.097  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.397   2.583  -0.706  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.275   3.571  -1.504  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.755   1.161  -0.740  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.807   0.103  -0.435  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.316   0.314   0.465  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.585   0.246   0.084  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.692   0.463   1.014  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.953   0.392   0.622  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.215   0.078  -0.823  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.039   0.611   1.557  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.780   0.871   2.751  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.456   0.537   1.144  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.379   0.802   2.300  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.608  -1.127   0.107  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.718  -2.305   0.217  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.569  -3.541   0.410  0.00  0.00           C+0
HETATM   19 Cl   UNK     0      -2.710  -3.170   1.740  0.00  0.00          Cl+0
HETATM   20  C   UNK     0      -2.358  -3.705  -0.875  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.985  -5.061  -0.990  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.462  -3.465  -1.928  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.412  -2.600  -0.846  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.757  -1.261  -0.824  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.784  -0.243  -0.291  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.226   0.780  -1.075  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.128   1.008  -0.104  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.502   1.851   1.088  0.00  0.00           C+0
HETATM   29  H   UNK     0      -0.667   5.169   0.646  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.902   4.910  -0.176  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.622   5.068  -1.146  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.286   2.662   0.504  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.533   4.422  -0.843  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.228   3.073  -1.772  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.735   3.906  -2.396  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.996   1.012  -1.886  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.358  -0.363  -1.383  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.157   0.538   1.529  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.785   0.021  -0.948  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.533   0.692   2.061  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.891  -0.962  -1.026  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.317   0.197  -0.992  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.629   0.824  -1.404  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.726  -0.436   0.680  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.630   1.301   0.341  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.106   0.145   3.152  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.299   1.870   2.628  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.423   0.609   1.980  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.917  -0.821   1.125  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.112  -2.206   1.161  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.021  -2.437  -0.624  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.956  -4.434   0.637  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.020  -5.571   0.015  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.003  -5.034  -1.397  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.372  -5.684  -1.697  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.786  -4.178  -1.916  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.009  -2.686  -1.777  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.066  -2.815   0.006  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.507  -0.960  -1.859  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.431  -0.660   0.490  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.347   2.525   0.894  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.589   2.382   1.420  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.781   1.165   1.919  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3   32                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   33   34   35                                             
CONECT    5    3    6   27   36                                             
CONECT    6    5    7   16   37                                             
CONECT    7    6    8   38                                                  
CONECT    8    7    9   39                                                  
CONECT    9    8   10   40                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   41   42   43                                             
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   44   45                                             
CONECT   15   14   46   47   48                                             
CONECT   16    6   17   24   49                                             
CONECT   17   16   18   50   51                                             
CONECT   18   17   19   20   52                                             
CONECT   19   18                                                            
CONECT   20   18   21   22   23                                             
CONECT   21   20   53   54   55                                             
CONECT   22   20   56                                                       
CONECT   23   20   24   57   58                                             
CONECT   24   23   25   16   59                                             
CONECT   25   24   26   27   60                                             
CONECT   26   25   27                                                       
CONECT   27   26   28    5   25                                             
CONECT   28   27   61   62   63                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    4                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40    9                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   21                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   25                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
CONECT   63   28                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  130    0
END

RDKit          3D

63 65  0  0  0  0  0  0  0  0999 V2000
   -0.1919    4.6789   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025    3.1835   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969    2.5833   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750    3.5714   -1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546    1.1608   -0.7401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8067    0.1027   -0.4353 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3164    0.3141    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846    0.2456    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6920    0.4634    1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534    0.3923    0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147    0.0779   -0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0390    0.6111    1.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804    0.8711    2.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4562    0.5369    1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7176   -2.3048    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693   -3.5412    0.4095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7097   -3.1701    1.7403 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582   -3.7048   -0.8745 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.4117   -2.5997   -0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571   -1.2613   -0.8236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7837   -0.2427   -0.2908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2261    0.7798   -1.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1285    1.0076   -0.1036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5017    1.8509    1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669    5.1694    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    4.9105   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215    5.0679   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857    2.6623    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328    4.4218   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2276    3.0727   -1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346    3.9059   -2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961    1.0120   -1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -0.3626   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570    0.5378    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    0.0213   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331    0.6916    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913   -0.9618   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3167    0.1970   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    0.8235   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7263   -0.4364    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6298    1.3009    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1065    0.1447    3.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2992    1.8700    2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4233    0.6089    1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167   -0.8212    1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117   -2.2059    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208   -2.4365   -0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -4.4343    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203   -5.5713    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0031   -5.0344   -1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716   -5.6838   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857   -4.1781   -1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0086   -2.6860   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0660   -2.8150    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   -0.9596   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4311   -0.6603    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3470    2.5252    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890    2.3821    1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812    1.1649    1.9186 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  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  6
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27  5  1  0
 24 16  1  0
 27 25  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  6
  6 37  1  6
  7 38  1  0
  8 39  1  0
  9 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  1
 17 50  1  0
 17 51  1  0
 18 52  1  1
 21 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  6
 25 60  1  1
 28 61  1  0
 28 62  1  0
 28 63  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₄H₃₅ClO₃

Average Mass

406.9900 Da

Monoisotopic Mass

406.22747 Da

IUPAC Name

(4E,6E)-7-[(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(2E)-but-2-en-2-yl]-5-chloro-6-hydroxy-1a,6-dimethyl-decahydronaphtho[1,2-b]oxiren-3-yl]-4-methylhepta-4,6-dien-3-one

Traditional Name

(4E,6E)-7-[(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(2E)-but-2-en-2-yl]-5-chloro-6-hydroxy-1a,6-dimethyl-octahydronaphtho[1,2-b]oxiren-3-yl]-4-methylhepta-4,6-dien-3-one

CAS Registry Number

Not Available

SMILES

CCC(=O)C(\C)=C\C=C\[C@H]1[C@@H]2C[C@@H](Cl)[C@](C)(O)C[C@H]2[C@@H]2O[C@]2(C)[C@H]1\C(C)=C\C

InChI Identifier

InChI=1S/C24H35ClO3/c1-7-14(3)21-16(11-9-10-15(4)19(26)8-2)17-12-20(25)23(5,27)13-18(17)22-24(21,6)28-22/h7,9-11,16-18,20-22,27H,8,12-13H2,1-6H3/b11-9+,14-7+,15-10+/t16-,17-,18+,20+,21-,22-,23+,24+/m0/s1

InChI Key

PHSSIDQQMMOHAI-QLKLMDKZSA-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	15112957

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Oxepane
Alpha-branched alpha,beta-unsaturated-ketone
Alpha,beta-unsaturated ketone
Tertiary alcohol
Enone
Cyclic alcohol
Acryloyl-group
Ketone
Halohydrin
Chlorohydrin
Oxacycle
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl chloride
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.81	ALOGPS
logP	4.84	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	14.01	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	117.34 m³·mol⁻¹	ChemAxon
Polarizability	46.97 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

NPA016385

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8562102

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10386660

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for ICM0301 C (NP0005298)

MOL for NP0005298 (ICM0301 C)

3D MOL for NP0005298 (ICM0301 C)

3D SDF for NP0005298 (ICM0301 C)

3D-SDF for NP0005298 (ICM0301 C)

PDB for NP0005298 (ICM0301 C)

3D PDB for NP0005298 (ICM0301 C)

SMILES for NP0005298 (ICM0301 C)

INCHI for NP0005298 (ICM0301 C)

Structure for NP0005298 (ICM0301 C)

3D Structure for NP0005298 (ICM0301 C)