NP-MRD: Showing NP-Card for thuridillin A (NP0036967)

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Record Information

Version

2.0

Created at

2021-06-20 20:00:18 UTC

Updated at

2021-06-30 00:08:54 UTC

NP-MRD ID

NP0036967

Secondary Accession Numbers

None

Natural Product Identification

Common Name

thuridillin A

Provided By

JEOL Database JEOL Logo

Description

thuridillin A is found in Thuridilla splendens. thuridillin A was first documented in 2012 (Somerville, M. J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122003D          

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M  END

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  Mrv1652306202122003D          

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    2.0582   -0.0713    4.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460   -0.8968    3.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -2.1805    2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9761   -0.5724    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398   -0.1941    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552    1.5372    2.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    2.4367   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465    0.7162   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491    1.7203   -0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4364    4.9643    1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    3.6310    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985    2.9706    3.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606    1.9009    4.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    2.3679    4.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256    3.5258    4.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374    2.8730    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2598    4.4681    2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738    4.1613    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409    0.8527   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796   -3.2513   -1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509   -2.3640   -3.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -2.5586   -3.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0  0  0  0
  8  7  1  0  0  0  0
 12 11  1  0  0  0  0
 10 11  1  0  0  0  0
  7 27  1  0  0  0  0
  2  1  1  0  0  0  0
 25 24  2  0  0  0  0
 29 30  1  0  0  0  0
 24 12  1  0  0  0  0
 29 31  2  0  0  0  0
 24 26  1  0  0  0  0
  2  3  2  0  0  0  0
 12 10  1  0  0  0  0
 12 13  1  6  0  0  0
 27 32  1  0  0  0  0
 13 14  1  0  0  0  0
 32  5  1  0  0  0  0
 14 15  1  0  0  0  0
  5  6  1  0  0  0  0
 15 16  2  0  0  0  0
  6  7  2  0  0  0  0
 16 18  1  0  0  0  0
 10  9  1  0  0  0  0
 18 19  1  0  0  0  0
  5  4  1  0  0  0  0
 19 20  1  0  0  0  0
  9  8  1  0  0  0  0
 20 21  2  3  0  0  0
  4  2  1  0  0  0  0
 16 17  1  0  0  0  0
  8 26  1  0  0  0  0
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  1 33  1  0  0  0  0
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 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036967

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])[C@@]12O[C@]1([H])C([H])([H])[C@@]([H])(OC2=O)C1=C([H])[C@]([H])(OC(=O)C([H])([H])[H])O[C@]1([H])OC(=O)C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O8/c1-14(2)8-6-9-15(3)10-7-11-24-20(32-24)13-19(30-23(24)27)18-12-21(28-16(4)25)31-22(18)29-17(5)26/h8,10,12,19-22H,6-7,9,11,13H2,1-5H3/b15-10+/t19-,20-,21-,22+,24-/m1/s1

> <INCHI_KEY>
DUKXRTJPMWBLDY-WCHGMQAJSA-N

> <FORMULA>
C24H32O8

> <MOLECULAR_WEIGHT>
448.512

> <EXACT_MASS>
448.20971799

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
46.10035375006507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,5S)-5-(acetyloxy)-3-[(1R,4R,6R)-1-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl acetate

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.7421855313333325

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.114443833825743

> <JCHEM_POLAR_SURFACE_AREA>
100.66000000000001

> <JCHEM_REFRACTIVITY>
115.6411

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S)-5-(acetyloxy)-3-[(1R,4R,6R)-1-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 66  0  0  0  0  0  0  0  0999 V2000
   -6.0533   -2.9331    1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3345   -1.6805    1.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1999   -0.7771    3.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1416   -2.2040    3.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119   -1.5560    2.5836 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9876   -1.2475    2.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8870    1.1698    1.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1717    2.7284    4.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123    3.7117    2.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2552    1.5372    2.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    2.4367   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465    0.7162   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491    1.7203   -0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405    3.6416    2.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995    4.1076    0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364    4.9643    1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    3.6310    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985    2.9706    3.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1738    4.1613    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409    0.8527   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796   -3.2513   -1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509   -2.3640   -3.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -2.5586   -3.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
  8  7  1  0
 12 11  1  0
 10 11  1  0
  7 27  1  0
  2  1  1  0
 25 24  2  0
 29 30  1  0
 24 12  1  0
 29 31  2  0
 24 26  1  0
  2  3  2  0
 12 10  1  0
 12 13  1  6
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 13 14  1  0
 32  5  1  0
 14 15  1  0
  5  6  1  0
 15 16  2  0
  6  7  2  0
 16 18  1  0
 10  9  1  0
 18 19  1  0
  5  4  1  0
 19 20  1  0
  9  8  1  0
 20 21  2  3
  4  2  1  0
 16 17  1  0
  8 26  1  0
 21 22  1  0
 27 28  1  0
 21 23  1  0
 10 41  1  1
  9 39  1  0
  9 40  1  0
  8 38  1  6
 27 61  1  6
  5 36  1  1
  6 37  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 30 62  1  0
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 18 50  1  0
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 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.053  -2.933   1.435  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -1.681   1.833  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.558  -1.053   2.859  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.406  -1.362   0.898  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.678  -0.170   1.173  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.521  -0.462   2.060  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.379  -0.385   1.371  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.037  -0.568   1.821  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.200  -0.777   3.330  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.656  -0.877   3.629  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.142  -2.204   3.825  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.512  -1.556   2.584  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.988  -1.248   2.531  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.346  -0.227   1.448  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.887   1.170   1.779  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.164   2.014   1.014  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.642   1.696  -0.363  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.922   3.445   1.473  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.450   3.872   1.608  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.748   3.301   2.814  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.587   3.240   2.997  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.172   2.728   4.287  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.612   3.712   2.001  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.833  -2.152   1.391  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.382  -3.006   0.708  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.570  -1.708   1.114  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.694  -0.033  -0.049  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.516  -1.171  -0.885  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.425  -1.135  -1.690  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.316  -2.414  -2.461  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.368  -0.209  -1.778  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.088   0.336  -0.036  0.00  0.00           O+0
HETATM   33  H   UNK     0      -5.346  -3.765   1.382  0.00  0.00           H+0
HETATM   34  H   UNK     0      -6.549  -2.786   0.472  0.00  0.00           H+0
HETATM   35  H   UNK     0      -6.814  -3.168   2.185  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.321   0.622   1.571  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.634  -0.704   3.106  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.607   0.315   1.506  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.231   0.054   3.895  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.305  -1.697   3.653  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.058  -0.071   4.224  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.346  -0.897   3.507  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.527  -2.180   2.325  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.976  -0.572   0.481  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.440  -0.194   1.363  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.255   1.537   2.738  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.006   2.437  -1.084  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.946   0.716  -0.734  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.549   1.720  -0.369  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.441   3.642   2.421  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.400   4.108   0.739  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.436   4.964   1.712  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.909   3.631   0.688  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.399   2.971   3.622  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.861   1.901   4.092  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.402   2.368   4.977  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.726   3.526   4.793  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.237   2.873   1.679  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.260   4.468   2.457  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.174   4.161   1.107  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.141   0.853  -0.382  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.180  -3.251  -1.771  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.551  -2.364  -3.126  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.212  -2.559  -3.070  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   32    6    4   36                                             
CONECT    6    5    7   37                                                  
CONECT    7    8   27    6                                                  
CONECT    8    7    9   26   38                                             
CONECT    9   10    8   39   40                                             
CONECT   10   11   12    9   41                                             
CONECT   11   12   10                                                       
CONECT   12   11   24   10   13                                             
CONECT   13   12   14   42   43                                             
CONECT   14   13   15   44   45                                             
CONECT   15   14   16   46                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   47   48   49                                             
CONECT   18   16   19   50   51                                             
CONECT   19   18   20   52   53                                             
CONECT   20   19   21   54                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   55   56   57                                             
CONECT   23   21   58   59   60                                             
CONECT   24   25   12   26                                                  
CONECT   25   24                                                            
CONECT   26   24    8                                                       
CONECT   27    7   32   28   61                                             
CONECT   28   29   27                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   62   63   64                                             
CONECT   31   29                                                            
CONECT   32   27    5                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    8                                                            
CONECT   39    9                                                            
CONECT   40    9                                                            
CONECT   41   10                                                            
CONECT   42   13                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   17                                                            
CONECT   48   17                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   27                                                            
CONECT   62   30                                                            
CONECT   63   30                                                            
CONECT   64   30                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

RDKit          3D

64 66  0  0  0  0  0  0  0  0999 V2000
   -6.0533   -2.9331    1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3345   -1.6805    1.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5575   -1.0534    2.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4056   -1.3617    0.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6776   -0.1702    1.1730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5212   -0.4622    2.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791   -0.3854    1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -0.5680    1.8208 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1999   -0.7771    3.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559   -0.8774    3.6290 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1416   -2.2040    3.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119   -1.5560    2.5836 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9876   -1.2475    2.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463   -0.2273    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870    1.1698    1.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640    2.0139    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421    1.6961   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    3.4450    1.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496    3.8716    1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    3.3012    2.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5871    3.2405    2.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717    2.7284    4.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123    3.7117    2.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328   -2.1517    1.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822   -3.0062    0.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701   -1.7085    1.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -0.0326   -0.0489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5159   -1.1712   -0.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4253   -1.1351   -1.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162   -2.4144   -2.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -0.2087   -1.7781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877    0.3362   -0.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3464   -3.7648    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5489   -2.7864    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8141   -3.1681    2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3213    0.6223    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343   -0.7041    3.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066    0.3148    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312    0.0537    3.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049   -1.6967    3.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582   -0.0713    4.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460   -0.8968    3.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -2.1805    2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9761   -0.5724    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398   -0.1941    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552    1.5372    2.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    2.4367   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465    0.7162   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491    1.7203   -0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405    3.6416    2.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995    4.1076    0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364    4.9643    1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    3.6310    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985    2.9706    3.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606    1.9009    4.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    2.3679    4.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256    3.5258    4.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374    2.8730    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2598    4.4681    2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738    4.1613    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409    0.8527   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796   -3.2513   -1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509   -2.3640   -3.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -2.5586   -3.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
  8  7  1  0
 12 11  1  0
 10 11  1  0
  7 27  1  0
  2  1  1  0
 25 24  2  0
 29 30  1  0
 24 12  1  0
 29 31  2  0
 24 26  1  0
  2  3  2  0
 12 10  1  0
 12 13  1  6
 27 32  1  0
 13 14  1  0
 32  5  1  0
 14 15  1  0
  5  6  1  0
 15 16  2  0
  6  7  2  0
 16 18  1  0
 10  9  1  0
 18 19  1  0
  5  4  1  0
 19 20  1  0
  9  8  1  0
 20 21  2  3
  4  2  1  0
 16 17  1  0
  8 26  1  0
 21 22  1  0
 27 28  1  0
 21 23  1  0
 10 41  1  1
  9 39  1  0
  9 40  1  0
  8 38  1  6
 27 61  1  6
  5 36  1  1
  6 37  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₂O₈

Average Mass

448.5120 Da

Monoisotopic Mass

448.20972 Da

IUPAC Name

(2R,5S)-5-(acetyloxy)-3-[(1R,4R,6R)-1-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl acetate

Traditional Name

(2R,5S)-5-(acetyloxy)-3-[(1R,4R,6R)-1-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-2,5-dihydrofuran-2-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])[C@@]12O[C@]1([H])C([H])([H])[C@@]([H])(OC2=O)C1=C([H])[C@]([H])(OC(=O)C([H])([H])[H])O[C@]1([H])OC(=O)C([H])([H])[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C24H32O8/c1-14(2)8-6-9-15(3)10-7-11-24-20(32-24)13-19(30-23(24)27)18-12-21(28-16(4)25)31-22(18)29-17(5)26/h8,10,12,19-22H,6-7,9,11,13H2,1-5H3/b15-10+/t19-,20-,21-,22+,24-/m1/s1

InChI Key

DUKXRTJPMWBLDY-WCHGMQAJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Thuridilla splendens	JEOL database	Somerville, M. J., et al, J. Nat. Prod. 75, 1618 (2012)

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	3.46	ALOGPS
logP	3.74	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	100.66 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	115.64 m³·mol⁻¹	ChemAxon
Polarizability	46.1 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

Not Available

References

General References

Somerville, M. J., et al. (2012). Somerville, M. J., et al, J. Nat. Prod. 75, 1618 (2012). J. Nat. Prod..

Showing NP-Card for thuridillin A (NP0036967)

MOL for NP0036967 (thuridillin A)

3D MOL for NP0036967 (thuridillin A)

3D SDF for NP0036967 (thuridillin A)

3D-SDF for NP0036967 (thuridillin A)

PDB for NP0036967 (thuridillin A)

3D PDB for NP0036967 (thuridillin A)

SMILES for NP0036967 (thuridillin A)

INCHI for NP0036967 (thuridillin A)

Structure for NP0036967 (thuridillin A)

3D Structure for NP0036967 (thuridillin A)