NP-MRD: Showing NP-Card for crassifolin E (NP0037151)

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Record Information

Version

2.0

Created at

2021-06-20 20:08:27 UTC

Updated at

2021-06-30 00:09:11 UTC

NP-MRD ID

NP0037151

Secondary Accession Numbers

None

Natural Product Identification

Common Name

crassifolin E

Provided By

JEOL Database JEOL Logo

Description

crassifolin E is found in Croton crassifolius. crassifolin E was first documented in 2012 (Wang, G. -C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122083D          

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M  END

     RDKit          3D

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  Mrv1652306202122083D          

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 13 14  2  0  0  0  0
 20 19  1  0  0  0  0
  4  5  1  0  0  0  0
 18 19  1  0  0  0  0
 25 26  2  0  0  0  0
  9 15  1  0  0  0  0
 20 46  1  0  0  0  0
 23 48  1  0  0  0  0
 21 47  1  0  0  0  0
 18 45  1  1  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
  9 37  1  1  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  4 33  1  1  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  2 30  1  1  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  5 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037151

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C2=C(C([H])([H])[C@]3([H])OC(=O)[C@@]2(C([H])([H])[H])C3([H])[H])[C@@]2(C(=O)O[C@@]([H])(C3=C([H])OC([H])=C3[H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O6/c1-10-5-14(21)16-13(6-12-7-19(16,2)17(22)25-12)20(10)8-15(26-18(20)23)11-3-4-24-9-11/h3-4,9-10,12,14-15,21H,5-8H2,1-2H3/t10-,12-,14+,15+,19-,20-/m0/s1

> <INCHI_KEY>
MFHOMRGXWAMDNN-PPSCMMRASA-N

> <FORMULA>
C20H22O6

> <MOLECULAR_WEIGHT>
358.39

> <EXACT_MASS>
358.141638428

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.33203400430138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,3S,3'R,5R,5'S,9'S)-5-(furan-3-yl)-3'-hydroxy-1',5'-dimethyl-10'-oxaspiro[oxolane-3,6'-tricyclo[7.2.1.0^{2,7}]dodecan]-2'(7')-ene-2,11'-dione

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.7059494423333335

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.555756594584853

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8885987036299974

> <JCHEM_POLAR_SURFACE_AREA>
85.97

> <JCHEM_REFRACTIVITY>
90.2433

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,3S,3'R,5R,5'S,9'S)-5-(furan-3-yl)-3'-hydroxy-1',5'-dimethyl-10'-oxaspiro[oxolane-3,6'-tricyclo[7.2.1.0^{2,7}]dodecan]-2'(7')-ene-2,11'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 52  0  0  0  0  0  0  0  0999 V2000
    1.9477   -3.5203   -1.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966   -2.0204   -1.3241 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2441   -1.2373   -2.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695    0.2700   -2.2914 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3762    0.8887   -3.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678    0.7381   -1.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490   -0.1270   -1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    0.4048   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004    1.9194   -0.9744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3503    2.6427   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610    2.2508   -1.7124 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7435    3.2148   -1.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244    2.4239   -2.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640    2.6286   -4.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989    2.2246   -2.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -1.6443   -1.0326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1968   -2.1909    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614   -2.8189    0.1283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7876   -4.0170    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124   -5.3894    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354   -6.1197    1.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966   -5.2945    2.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106   -4.0261    2.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338   -3.1397   -1.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -2.3902   -1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371   -2.3401   -3.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -3.8755   -2.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795   -4.1342   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -3.7132   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923   -1.7301   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107   -1.5106   -3.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -1.5098   -2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    0.5743   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652    0.7866   -4.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004   -0.1213   -1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830    0.2021    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940    2.2917   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    3.7252   -0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230    2.3389    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    3.0340   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    3.1464   -2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    4.2566   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220   -1.4288    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159   -2.9400    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593   -2.0935    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -5.7934   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604   -7.1772    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4769   -3.2523    3.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
 10 11  1  0
 11  6  1  0
  7  8  1  0
  7  6  2  0
 19 23  2  0
 23 22  1  0
 22 21  1  0
 25 24  1  0
 24 18  1  0
  7 16  1  0
  6  4  1  0
  4  3  1  0
  3  2  1  0
  2 16  1  0
 18 17  1  0
 11 12  1  6
 16 17  1  0
 11 13  1  0
  9 10  1  0
  2  1  1  0
 21 20  2  0
 13 15  1  0
 16 25  1  6
 13 14  2  0
 20 19  1  0
  4  5  1  0
 18 19  1  0
 25 26  2  0
  9 15  1  0
 20 46  1  0
 23 48  1  0
 21 47  1  0
 18 45  1  1
 17 43  1  0
 17 44  1  0
  9 37  1  1
 10 38  1  0
 10 39  1  0
  8 35  1  0
  8 36  1  0
  4 33  1  1
  3 31  1  0
  3 32  1  0
  2 30  1  1
 12 40  1  0
 12 41  1  0
 12 42  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 34  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       1.948  -3.520  -1.553  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.697  -2.020  -1.324  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.244  -1.237  -2.519  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.170   0.270  -2.291  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.376   0.889  -3.552  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.868   0.738  -1.683  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.049  -0.127  -1.170  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.428   0.405  -0.759  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.600   1.919  -0.974  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.350   2.643  -0.549  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.561   2.251  -1.712  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.744   3.215  -1.771  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.424   2.424  -2.862  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.164   2.629  -4.036  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.699   2.225  -2.375  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.207  -1.644  -1.033  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.197  -2.191   0.343  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.561  -2.819   0.128  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.788  -4.017   0.988  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.612  -5.389   0.643  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.935  -6.120   1.762  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.297  -5.295   2.776  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.211  -4.026   2.303  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.634  -3.140  -1.262  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.744  -2.390  -1.968  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.737  -2.340  -3.188  0.00  0.00           O+0
HETATM   27  H   UNK     0       1.476  -3.876  -2.475  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.579  -4.134  -0.727  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.023  -3.713  -1.643  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.292  -1.730  -0.446  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.711  -1.511  -3.439  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.291  -1.510  -2.708  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.992   0.574  -1.633  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.565   0.787  -4.086  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.200  -0.121  -1.331  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.583   0.202   0.306  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.494   2.292  -0.464  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.532   3.725  -0.532  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.023   2.339   0.435  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.441   3.034  -0.946  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.297   3.146  -2.711  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.408   4.257  -1.701  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.222  -1.429   1.131  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.516  -2.940   0.707  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.359  -2.094   0.329  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.296  -5.793  -0.309  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.960  -7.177   1.986  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.477  -3.252   3.010  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3   16    1   30                                             
CONECT    3    4    2   31   32                                             
CONECT    4    6    3    5   33                                             
CONECT    5    4   34                                                       
CONECT    6   11    7    4                                                  
CONECT    7    8    6   16                                                  
CONECT    8    9    7   35   36                                             
CONECT    9    8   10   15   37                                             
CONECT   10   11    9   38   39                                             
CONECT   11   10    6   12   13                                             
CONECT   12   11   40   41   42                                             
CONECT   13   11   15   14                                                  
CONECT   14   13                                                            
CONECT   15   13    9                                                       
CONECT   16    7    2   17   25                                             
CONECT   17   18   16   43   44                                             
CONECT   18   24   17   19   45                                             
CONECT   19   23   20   18                                                  
CONECT   20   21   19   46                                                  
CONECT   21   22   20   47                                                  
CONECT   22   23   21                                                       
CONECT   23   19   22   48                                                  
CONECT   24   25   18                                                       
CONECT   25   24   16   26                                                  
CONECT   26   25                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    5                                                            
CONECT   35    8                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   10                                                            
CONECT   40   12                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
CONECT   48   23                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

RDKit          3D

48 52  0  0  0  0  0  0  0  0999 V2000
    1.9477   -3.5203   -1.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966   -2.0204   -1.3241 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2441   -1.2373   -2.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695    0.2700   -2.2914 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3762    0.8887   -3.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678    0.7381   -1.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490   -0.1270   -1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    0.4048   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004    1.9194   -0.9744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3503    2.6427   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610    2.2508   -1.7124 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7435    3.2148   -1.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244    2.4239   -2.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640    2.6286   -4.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989    2.2246   -2.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -1.6443   -1.0326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1968   -2.1909    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614   -2.8189    0.1283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7876   -4.0170    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124   -5.3894    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354   -6.1197    1.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966   -5.2945    2.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106   -4.0261    2.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338   -3.1397   -1.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -2.3902   -1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371   -2.3401   -3.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -3.8755   -2.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795   -4.1342   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -3.7132   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923   -1.7301   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107   -1.5106   -3.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -1.5098   -2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    0.5743   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652    0.7866   -4.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004   -0.1213   -1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830    0.2021    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940    2.2917   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    3.7252   -0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230    2.3389    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    3.0340   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    3.1464   -2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    4.2566   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220   -1.4288    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159   -2.9400    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593   -2.0935    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -5.7934   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604   -7.1772    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4769   -3.2523    3.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
 10 11  1  0
 11  6  1  0
  7  8  1  0
  7  6  2  0
 19 23  2  0
 23 22  1  0
 22 21  1  0
 25 24  1  0
 24 18  1  0
  7 16  1  0
  6  4  1  0
  4  3  1  0
  3  2  1  0
  2 16  1  0
 18 17  1  0
 11 12  1  6
 16 17  1  0
 11 13  1  0
  9 10  1  0
  2  1  1  0
 21 20  2  0
 13 15  1  0
 16 25  1  6
 13 14  2  0
 20 19  1  0
  4  5  1  0
 18 19  1  0
 25 26  2  0
  9 15  1  0
 20 46  1  0
 23 48  1  0
 21 47  1  0
 18 45  1  1
 17 43  1  0
 17 44  1  0
  9 37  1  1
 10 38  1  0
 10 39  1  0
  8 35  1  0
  8 36  1  0
  4 33  1  1
  3 31  1  0
  3 32  1  0
  2 30  1  1
 12 40  1  0
 12 41  1  0
 12 42  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 34  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₆

Average Mass

358.3900 Da

Monoisotopic Mass

358.14164 Da

IUPAC Name

(1'S,3S,3'R,5R,5'S,9'S)-5-(furan-3-yl)-3'-hydroxy-1',5'-dimethyl-10'-oxaspiro[oxolane-3,6'-tricyclo[7.2.1.0^{2,7}]dodecan]-2'(7')-ene-2,11'-dione

Traditional Name

(1'S,3S,3'R,5R,5'S,9'S)-5-(furan-3-yl)-3'-hydroxy-1',5'-dimethyl-10'-oxaspiro[oxolane-3,6'-tricyclo[7.2.1.0^{2,7}]dodecan]-2'(7')-ene-2,11'-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C2=C(C([H])([H])[C@]3([H])OC(=O)[C@@]2(C([H])([H])[H])C3([H])[H])[C@@]2(C(=O)O[C@@]([H])(C3=C([H])OC([H])=C3[H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C1([H])[H]

InChI Identifier

InChI=1S/C20H22O6/c1-10-5-14(21)16-13(6-12-7-19(16,2)17(22)25-12)20(10)8-15(26-18(20)23)11-3-4-24-9-11/h3-4,9-10,12,14-15,21H,5-8H2,1-2H3/t10-,12-,14+,15+,19-,20-/m0/s1

InChI Key

MFHOMRGXWAMDNN-PPSCMMRASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Croton crassifolius	JEOL database	Wang, G. -C., et al, J. Nat. Prod. 75, 2188 (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	1.69	ALOGPS
logP	1.71	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	14.56	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.97 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	90.24 m³·mol⁻¹	ChemAxon
Polarizability	36.33 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Wang, G. -C., et al. (2012). Wang, G. -C., et al, J. Nat. Prod. 75, 2188 (2012). J. Nat. Prod..

Showing NP-Card for crassifolin E (NP0037151)

MOL for NP0037151 (crassifolin E)

3D MOL for NP0037151 (crassifolin E)

3D SDF for NP0037151 (crassifolin E)

3D-SDF for NP0037151 (crassifolin E)

PDB for NP0037151 (crassifolin E)

3D PDB for NP0037151 (crassifolin E)

SMILES for NP0037151 (crassifolin E)

INCHI for NP0037151 (crassifolin E)

Structure for NP0037151 (crassifolin E)

3D Structure for NP0037151 (crassifolin E)