NP-MRD: Showing NP-Card for Inflatin E (NP0010233)

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Record Information

Version

2.0

Created at

2021-01-05 19:49:26 UTC

Updated at

2021-07-15 17:05:31 UTC

NP-MRD ID

NP0010233

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Inflatin E

Provided By

NPAtlas

Description

Inflatin E is found in Tolypocladium inflatum. Based on a literature review very few articles have been published on (5S,7S,8S)-4-methoxy-5-{[(5S,7S,8R)-4-methoxy-7,8-dimethyl-2-oxo-2H,5H,7H,8H-pyrano[3,2-c]pyran-5-yl]oxy}-7,8-dimethyl-2H,5H,7H,8H-pyrano[3,2-c]pyran-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107363D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242107363D          

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    1.5263   -1.2044    4.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632   -1.1250    2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177    1.5106    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321    1.0168    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2568    3.8655   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110    3.3503   -2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176    4.3709   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    2.1470   -3.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    3.8275   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    2.8294   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447    3.2946   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    1.5438   -2.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477   -0.2148   -4.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992    0.1029   -3.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419   -1.1921   -2.9345 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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
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  9  3  1  0  0  0  0
 26 12  1  0  0  0  0
 30  8  1  0  0  0  0
 26 18  2  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  4 35  1  0  0  0  0
 10 36  1  1  0  0  0
 12 37  1  1  0  0  0
 14 38  1  6  0  0  0
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 15 41  1  0  0  0  0
 16 42  1  6  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 22 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 28 50  1  6  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  6  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010233

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(OC([H])([H])[H])C2=C(OC1=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]2([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(C2=C1C(OC([H])([H])[H])=C([H])C(=O)O2)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O9/c1-9-11(3)27-21(17-13(25-5)7-15(23)29-19(9)17)31-22-18-14(26-6)8-16(24)30-20(18)10(2)12(4)28-22/h7-12,21-22H,1-6H3/t9-,10+,11-,12-,21-,22-/m0/s1

> <INCHI_KEY>
CGCDOVOCJQXOOK-QDYQLLPISA-N

> <FORMULA>
C22H26O9

> <MOLECULAR_WEIGHT>
434.441

> <EXACT_MASS>
434.157682417

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.68077723224514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,7S,8S)-4-methoxy-5-{[(5S,7S,8R)-4-methoxy-7,8-dimethyl-2-oxo-2H,5H,7H,8H-pyrano[3,2-c]pyran-5-yl]oxy}-7,8-dimethyl-2H,5H,7H,8H-pyrano[3,2-c]pyran-2-one

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
1.8235578543333335

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.855689634883515

> <JCHEM_POLAR_SURFACE_AREA>
98.75000000000003

> <JCHEM_REFRACTIVITY>
111.24770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,7S,8S)-4-methoxy-5-{[(5S,7S,8R)-4-methoxy-7,8-dimethyl-2-oxo-5H,7H,8H-pyrano[3,2-c]pyran-5-yl]oxy}-7,8-dimethyl-5H,7H,8H-pyrano[3,2-c]pyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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    0.7246    1.0423   -1.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9334    0.8922   -2.3888 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6563   -0.1813   -3.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2568    3.8655   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5419   -1.1921   -2.9345 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
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  9 10  1  0
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 16 17  1  0
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 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 10 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  9  3  1  0
 26 12  1  0
 30  8  1  0
 26 18  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
 10 36  1  1
 12 37  1  1
 14 38  1  6
 15 39  1  0
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 15 41  1  0
 16 42  1  6
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 17 44  1  0
 17 45  1  0
 22 46  1  0
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 25 49  1  0
 28 50  1  6
 29 51  1  0
 29 52  1  0
 29 53  1  0
 30 54  1  6
 31 55  1  0
 31 56  1  0
 31 57  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       2.308  -1.043   3.425  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.832  -0.497   2.219  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.702  -0.326   1.161  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.026  -0.706   1.342  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.931  -0.554   0.317  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.115  -0.913   0.532  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.513  -0.049  -0.814  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.277   0.323  -1.032  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.311   0.202  -0.053  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.941   0.616  -0.303  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.047  -0.308  -0.052  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.021   0.021   0.837  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.182  -0.906   1.867  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.518  -2.163   1.386  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.454  -3.122   2.564  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.817  -2.257   0.678  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.983  -2.560   1.593  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.151  -0.975  -0.023  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.258  -0.893  -0.705  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.620   0.181  -1.340  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.699   0.270  -2.008  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.823   1.283  -1.304  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.621   1.260  -0.589  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.830   2.400  -0.571  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.243   3.560  -1.269  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.308   0.100   0.050  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.725   1.042  -1.623  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.730   1.799  -2.152  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.117   3.000  -1.347  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.933   0.892  -2.389  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.656  -0.181  -3.391  0.00  0.00           C+0
HETATM   32  H   UNK     0       2.781  -2.039   3.191  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.144  -0.399   3.785  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.526  -1.204   4.171  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.363  -1.125   2.289  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.718   1.511   0.329  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.932   1.017   1.308  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.705  -2.474   0.686  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.647  -4.160   2.242  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.127  -2.797   3.387  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.413  -3.054   2.997  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.765  -3.025  -0.134  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.175  -1.651   2.197  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.867  -2.845   0.985  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.754  -3.381   2.297  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.077   2.205  -1.815  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.257   3.865  -0.880  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.411   3.350  -2.362  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.518   4.371  -1.175  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.402   2.147  -3.145  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.413   3.828  -1.611  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.188   2.829  -0.266  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.145   3.295  -1.690  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.739   1.544  -2.780  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.448  -0.215  -4.159  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.699   0.103  -3.919  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.542  -1.192  -2.934  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   35                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   30                                                  
CONECT    9    8   10    3                                                  
CONECT   10    9   11   27   36                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   26   37                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16   38                                             
CONECT   15   14   39   40   41                                             
CONECT   16   14   17   18   42                                             
CONECT   17   16   43   44   45                                             
CONECT   18   16   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   46                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   47   48   49                                             
CONECT   26   23   12   18                                                  
CONECT   27   10   28                                                       
CONECT   28   27   29   30   50                                             
CONECT   29   28   51   52   53                                             
CONECT   30   28   31    8   54                                             
CONECT   31   30   55   56   57                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    4                                                            
CONECT   36   10                                                            
CONECT   37   12                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   17                                                            
CONECT   46   22                                                            
CONECT   47   25                                                            
CONECT   48   25                                                            
CONECT   49   25                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
CONECT   52   29                                                            
CONECT   53   29                                                            
CONECT   54   30                                                            
CONECT   55   31                                                            
CONECT   56   31                                                            
CONECT   57   31                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END

RDKit          3D

57 60  0  0  0  0  0  0  0  0999 V2000
    2.3081   -1.0433    3.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323   -0.4973    2.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022   -0.3260    1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260   -0.7060    1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9306   -0.5540    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1148   -0.9130    0.5322 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130   -0.0494   -0.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771    0.3231   -1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114    0.2017   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410    0.6163   -0.3025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0474   -0.3084   -0.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210    0.0214    0.8365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1819   -0.9056    1.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -2.1627    1.3863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4543   -3.1220    2.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175   -2.2567    0.6778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9832   -2.5600    1.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515   -0.9750   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2581   -0.8934   -0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205    0.1812   -1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6993    0.2701   -2.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233    1.2828   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206    1.2605   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301    2.4004   -0.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2426    3.5597   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077    0.0998    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246    1.0423   -1.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298    1.7993   -2.1521 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1170    2.9996   -1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334    0.8922   -2.3888 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6563   -0.1813   -3.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808   -2.0388    3.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -0.3990    3.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -1.2044    4.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632   -1.1250    2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177    1.5106    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321    1.0168    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048   -2.4736    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470   -4.1598    2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271   -2.7974    3.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -3.0541    2.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647   -3.0246   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753   -1.6514    2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8666   -2.8453    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542   -3.3808    2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0766    2.2054   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568    3.8655   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110    3.3503   -2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176    4.3709   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    2.1470   -3.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    3.8275   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    2.8294   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447    3.2946   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    1.5438   -2.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477   -0.2148   -4.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992    0.1029   -3.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419   -1.1921   -2.9345 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 10 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  9  3  1  0
 26 12  1  0
 30  8  1  0
 26 18  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
 10 36  1  1
 12 37  1  1
 14 38  1  6
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  6
 17 43  1  0
 17 44  1  0
 17 45  1  0
 22 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 28 50  1  6
 29 51  1  0
 29 52  1  0
 29 53  1  0
 30 54  1  6
 31 55  1  0
 31 56  1  0
 31 57  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₂H₂₆O₉

Average Mass

434.4410 Da

Monoisotopic Mass

434.15768 Da

IUPAC Name

(5S,7S,8S)-4-methoxy-5-{[(5S,7S,8R)-4-methoxy-7,8-dimethyl-2-oxo-2H,5H,7H,8H-pyrano[3,2-c]pyran-5-yl]oxy}-7,8-dimethyl-2H,5H,7H,8H-pyrano[3,2-c]pyran-2-one

Traditional Name

(5S,7S,8S)-4-methoxy-5-{[(5S,7S,8R)-4-methoxy-7,8-dimethyl-2-oxo-5H,7H,8H-pyrano[3,2-c]pyran-5-yl]oxy}-7,8-dimethyl-5H,7H,8H-pyrano[3,2-c]pyran-2-one

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)OC2=C1[C@H](O[C@@H]1O[C@@H](C)[C@@H](C)C3=C1C(OC)=CC(=O)O3)O[C@@H](C)[C@@H]2C

InChI Identifier

InChI=1S/C22H26O9/c1-9-11(3)27-21(17-13(25-5)7-15(23)29-19(9)17)31-22-18-14(26-6)8-16(24)30-20(18)10(2)12(4)28-22/h7-12,21-22H,1-6H3/t9-,10+,11-,12-,21-,22-/m0/s1

InChI Key

CGCDOVOCJQXOOK-QDYQLLPISA-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
Tolypocladium inflatum	NPAtlas	21812410

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	2.94	ALOGPS
logP	1.82	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	98.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	111.25 m³·mol⁻¹	ChemAxon
Polarizability	43.68 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA014107

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26619003

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53493989

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Inflatin E (NP0010233)

MOL for NP0010233 (Inflatin E)

3D MOL for NP0010233 (Inflatin E)

3D SDF for NP0010233 (Inflatin E)

3D-SDF for NP0010233 (Inflatin E)

PDB for NP0010233 (Inflatin E)

3D PDB for NP0010233 (Inflatin E)

SMILES for NP0010233 (Inflatin E)

INCHI for NP0010233 (Inflatin E)

Structure for NP0010233 (Inflatin E)

3D Structure for NP0010233 (Inflatin E)