NP-MRD: Showing NP-Card for eurycolactone E (NP0029017)

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Record Information

Version

2.0

Created at

2021-06-19 20:44:55 UTC

Updated at

2021-06-29 23:56:08 UTC

NP-MRD ID

NP0029017

Secondary Accession Numbers

None

Natural Product Identification

Common Name

eurycolactone E

Provided By

JEOL Database JEOL Logo

Description

eurycolactone E is found in Eurycoma longifolia. eurycolactone E was first documented in 2002 (PMID: 11937162). Based on a literature review very few articles have been published on Eurycolactone E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122443D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192122443D          

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 25 14  1  0  0  0  0
 21 22  1  0  0  0  0
 25 23  1  0  0  0  0
 12 13  2  0  0  0  0
 14 16  1  0  0  0  0
 25 51  1  1  0  0  0
 16 21  1  0  0  0  0
 23 24  1  0  0  0  0
 21 20  1  0  0  0  0
 16 43  1  6  0  0  0
 20 23  1  0  0  0  0
 20 44  1  1  0  0  0
 10  8  1  0  0  0  0
 20 19  1  0  0  0  0
  8 25  1  0  0  0  0
 16 17  1  0  0  0  0
 19 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10  2  1  0  0  0  0
  8  6  1  0  0  0  0
  6  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  2  0  0  0  0
 17 18  2  0  0  0  0
  2  1  1  0  0  0  0
 11 12  1  0  0  0  0
  4  5  1  0  0  0  0
 14 15  1  6  0  0  0
 10 37  1  1  0  0  0
 12 14  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  6  0  0  0
 21 45  1  6  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 23 49  1  1  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 24 50  1  0  0  0  0
  6 32  1  1  0  0  0
  4 30  1  6  0  0  0
  3 29  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  5 31  1  0  0  0  0
  7 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029017

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])=C(C([H])([H])[H])[C@]2([H])C([H])([H])C(=O)[C@@]3(C([H])([H])[H])[C@@]4([H])C(=O)O[C@]([H])([C@]4([H])C([H])([H])[H])[C@]([H])(O[H])[C@]3([H])[C@@]2(C([H])([H])[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5,8-10,12-16,20,22-23H,6H2,1-4H3/t8-,9+,10+,12-,13+,14-,15-,16-,18+,19+/m1/s1

> <INCHI_KEY>
PFEUJUXMHXWDQS-MHSWQEBQSA-N

> <FORMULA>
C19H26O6

> <MOLECULAR_WEIGHT>
350.411

> <EXACT_MASS>
350.172938557

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.939530550584706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,8S,9S,10S,11R,12R,13R,16R)-8,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.0^{2,11}.0^{5,10}]hexadec-6-ene-3,15-dione

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.19927456999999998

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.965945597885526

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.298798951542832

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2955120587119584

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
88.5383

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,8S,9S,10S,11R,12R,13R,16R)-8,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.0^{2,11}.0^{5,10}]hexadec-6-ene-3,15-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
    2.6276    5.3176   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372    4.3638    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933    4.8346    1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    3.9733    2.2125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0482    4.3950    3.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2129    2.4574    2.1594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9676    1.7269    2.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156    1.9868    0.7593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4315    2.1962   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830    2.8643    0.4040 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6234    2.4327   -0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353    0.9408   -0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631    0.5492   -1.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602   -0.0438   -0.5227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8699   -0.1739   -1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674   -1.4667   -0.2719 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2954   -1.4807    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -1.1555    1.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -1.8392    2.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -1.9713    1.5495 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3658   -2.4535    0.1291 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8315   -3.9113    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -0.5794    1.5962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8768   -0.6699    1.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624    0.5056    0.8243 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4222    6.3624    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    5.2127   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786    5.1244    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    5.9075    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457    4.1451    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846    4.5871    3.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715    2.2233    2.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878    2.1579    3.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869    2.2255   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    1.4242   -0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463    3.1515   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    2.6539    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812    2.9518   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991    2.6989   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437   -0.4186   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210    0.7220   -2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883   -0.9667   -2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596   -1.8405   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -2.7044    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4576   -2.3789   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436   -4.5779    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524   -4.1897   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298   -4.1015    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163   -0.2999    2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3445    0.0916    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394    0.6263    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 14  1  0
 21 22  1  0
 25 23  1  0
 12 13  2  0
 14 16  1  0
 25 51  1  1
 16 21  1  0
 23 24  1  0
 21 20  1  0
 16 43  1  6
 20 23  1  0
 20 44  1  1
 10  8  1  0
 20 19  1  0
  8 25  1  0
 16 17  1  0
 19 17  1  0
 10 11  1  0
 10  2  1  0
  8  6  1  0
  6  4  1  0
  4  3  1  0
  3  2  2  0
 17 18  2  0
  2  1  1  0
 11 12  1  0
  4  5  1  0
 14 15  1  6
 10 37  1  1
 12 14  1  0
  6  7  1  0
  8  9  1  6
 21 45  1  6
 11 38  1  0
 11 39  1  0
 23 49  1  1
 15 40  1  0
 15 41  1  0
 15 42  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 24 50  1  0
  6 32  1  1
  4 30  1  6
  3 29  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 31  1  0
  7 33  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.628   5.318  -0.200  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.737   4.364   0.551  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.793   4.835   1.388  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.110   3.973   2.212  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.048   4.395   3.576  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.213   2.457   2.159  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.968   1.727   2.539  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.716   1.987   0.759  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.432   2.196  -0.262  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.983   2.864   0.404  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.623   2.433  -0.930  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.935   0.941  -0.997  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.963   0.549  -1.551  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.860  -0.044  -0.523  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.870  -0.174  -1.705  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.467  -1.467  -0.272  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.295  -1.481   1.001  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.462  -1.155   1.126  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.484  -1.839   2.054  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.144  -1.971   1.550  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.366  -2.454   0.129  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.831  -3.911   0.060  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.454  -0.579   1.596  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.877  -0.670   1.119  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.262   0.506   0.824  0.00  0.00           C+0
HETATM   26  H   UNK     0       2.422   6.362   0.057  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.481   5.213  -1.280  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.679   5.124   0.037  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.636   5.907   1.485  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.146   4.145   1.898  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.885   4.587   3.779  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.972   2.223   2.918  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.288   2.158   3.358  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.087   2.225  -1.294  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.200   1.424  -0.186  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.946   3.151  -0.123  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.749   2.654   1.169  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.581   2.952  -1.060  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.999   2.699  -1.788  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.144  -0.419  -1.378  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.821   0.722  -2.329  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.188  -0.967  -2.394  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.060  -1.841  -1.113  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.589  -2.704   2.144  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.458  -2.379  -0.475  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.044  -4.578   0.427  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.052  -4.190  -0.976  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.730  -4.101   0.656  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.416  -0.300   2.656  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.345   0.092   1.529  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.139   0.626   1.482  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2   10    3    1                                                  
CONECT    3    4    2   29                                                  
CONECT    4    6    3    5   30                                             
CONECT    5    4   31                                                       
CONECT    6    8    4    7   32                                             
CONECT    7    6   33                                                       
CONECT    8   10   25    6    9                                             
CONECT    9    8   34   35   36                                             
CONECT   10    8   11    2   37                                             
CONECT   11   10   12   38   39                                             
CONECT   12   13   11   14                                                  
CONECT   13   12                                                            
CONECT   14   25   16   15   12                                             
CONECT   15   14   40   41   42                                             
CONECT   16   14   21   43   17                                             
CONECT   17   16   19   18                                                  
CONECT   18   17                                                            
CONECT   19   20   17                                                       
CONECT   20   21   23   44   19                                             
CONECT   21   22   16   20   45                                             
CONECT   22   21   46   47   48                                             
CONECT   23   25   24   20   49                                             
CONECT   24   23   50                                                       
CONECT   25   14   23   51    8                                             
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   11                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
CONECT   47   22                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   25                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

RDKit          3D

51 54  0  0  0  0  0  0  0  0999 V2000
    2.6276    5.3176   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372    4.3638    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933    4.8346    1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    3.9733    2.2125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0482    4.3950    3.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2129    2.4574    2.1594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9676    1.7269    2.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156    1.9868    0.7593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4315    2.1962   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830    2.8643    0.4040 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6234    2.4327   -0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353    0.9408   -0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631    0.5492   -1.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602   -0.0438   -0.5227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8699   -0.1739   -1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674   -1.4667   -0.2719 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2954   -1.4807    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -1.1555    1.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -1.8392    2.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -1.9713    1.5495 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3658   -2.4535    0.1291 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8315   -3.9113    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -0.5794    1.5962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8768   -0.6699    1.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624    0.5056    0.8243 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4222    6.3624    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    5.2127   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786    5.1244    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    5.9075    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457    4.1451    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846    4.5871    3.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715    2.2233    2.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878    2.1579    3.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869    2.2255   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    1.4242   -0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463    3.1515   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    2.6539    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812    2.9518   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991    2.6989   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437   -0.4186   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210    0.7220   -2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883   -0.9667   -2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596   -1.8405   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -2.7044    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4576   -2.3789   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436   -4.5779    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524   -4.1897   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298   -4.1015    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163   -0.2999    2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3445    0.0916    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394    0.6263    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 14  1  0
 21 22  1  0
 25 23  1  0
 12 13  2  0
 14 16  1  0
 25 51  1  1
 16 21  1  0
 23 24  1  0
 21 20  1  0
 16 43  1  6
 20 23  1  0
 20 44  1  1
 10  8  1  0
 20 19  1  0
  8 25  1  0
 16 17  1  0
 19 17  1  0
 10 11  1  0
 10  2  1  0
  8  6  1  0
  6  4  1  0
  4  3  1  0
  3  2  2  0
 17 18  2  0
  2  1  1  0
 11 12  1  0
  4  5  1  0
 14 15  1  6
 10 37  1  1
 12 14  1  0
  6  7  1  0
  8  9  1  6
 21 45  1  6
 11 38  1  0
 11 39  1  0
 23 49  1  1
 15 40  1  0
 15 41  1  0
 15 42  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 24 50  1  0
  6 32  1  1
  4 30  1  6
  3 29  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 31  1  0
  7 33  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₆O₆

Average Mass

350.4110 Da

Monoisotopic Mass

350.17294 Da

IUPAC Name

(1S,2R,5S,8S,9S,10S,11R,12R,13R,16R)-8,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.0^{2,11}.0^{5,10}]hexadec-6-ene-3,15-dione

Traditional Name

(1S,2R,5S,8S,9S,10S,11R,12R,13R,16R)-8,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.0^{2,11}.0^{5,10}]hexadec-6-ene-3,15-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])=C(C([H])([H])[H])[C@]2([H])C([H])([H])C(=O)[C@@]3(C([H])([H])[H])[C@@]4([H])C(=O)O[C@]([H])([C@]4([H])C([H])([H])[H])[C@]([H])(O[H])[C@]3([H])[C@@]2(C([H])([H])[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C19H26O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5,8-10,12-16,20,22-23H,6H2,1-4H3/t8-,9+,10+,12-,13+,14-,15-,16-,18+,19+/m1/s1

InChI Key

PFEUJUXMHXWDQS-MHSWQEBQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Eurycoma longifolia	JEOL database	Ang, H. H., et al, Phytochemistry 59, 833 (2002)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
C-19 quassinoid skeleton
Diterpene lactone
Diterpenoid
Spongiane diterpenoid
Hydroxysteroid
11-hydroxysteroid
11-beta-hydroxysteroid
Caprolactone
Oxepane
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Lactone
Ketone
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
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	0.58	ALOGPS
logP	0.2	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	13.3	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	88.54 m³·mol⁻¹	ChemAxon
Polarizability	35.94 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

552345

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

636592

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ang HH, Hitotsuyanagi Y, Fukaya H, Takeya K: Quassinoids from Eurycoma longifolia. Phytochemistry. 2002 Apr;59(8):833-7. doi: 10.1016/s0031-9422(01)00480-0. [PubMed:11937162 ]
Ang, H. H., et al. (2002). Ang, H. H., et al, Phytochemistry 59, 833 (2002). Phytochem..

Showing NP-Card for eurycolactone E (NP0029017)

MOL for NP0029017 (eurycolactone E)

3D MOL for NP0029017 (eurycolactone E)

3D SDF for NP0029017 (eurycolactone E)

3D-SDF for NP0029017 (eurycolactone E)

PDB for NP0029017 (eurycolactone E)

3D PDB for NP0029017 (eurycolactone E)

SMILES for NP0029017 (eurycolactone E)

INCHI for NP0029017 (eurycolactone E)

Structure for NP0029017 (eurycolactone E)

3D Structure for NP0029017 (eurycolactone E)