NP-MRD: Showing NP-Card for stachenone (NP0030218)

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Record Information

Version

2.0

Created at

2021-06-19 21:37:52 UTC

Updated at

2021-06-29 23:58:03 UTC

NP-MRD ID

NP0030218

Secondary Accession Numbers

None

Natural Product Identification

Common Name

stachenone

Provided By

JEOL Database JEOL Logo

Description

stachenone is found in Excoecaria agallocha, Excoecaria parvifolia and Spirostachys africana . stachenone was first documented in 2007 (Grace, M. H., et al.). Based on a literature review very few articles have been published on (+)-15-beyeren-3-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123373D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192123373D          

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    1.1440    0.1745    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    0.4140   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5037    1.2687   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588   -3.4515   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420   -2.3876   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  8 20  1  0  0  0  0
  6  4  1  0  0  0  0
  6  7  1  0  0  0  0
 10 11  1  0  0  0  0
 17 21  1  0  0  0  0
 21 13  1  0  0  0  0
 13 12  1  0  0  0  0
 12 11  1  0  0  0  0
  4  2  1  0  0  0  0
 17 16  1  1  0  0  0
  8 10  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 20 19  1  0  0  0  0
  4  5  2  0  0  0  0
 19 18  1  0  0  0  0
 13 14  1  6  0  0  0
 18 17  1  0  0  0  0
  8  9  1  1  0  0  0
 10 17  1  0  0  0  0
  2  1  1  6  0  0  0
 20  2  1  0  0  0  0
  2  3  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
 20 49  1  6  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 10 35  1  6  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 16 44  1  0  0  0  0
 15 43  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030218

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])[C@@]23C([H])([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O/c1-17(2)14-6-10-20-12-11-18(3,13-20)8-5-15(20)19(14,4)9-7-16(17)21/h11-12,14-15H,5-10,13H2,1-4H3/t14-,15+,18-,19-,20+/m1/s1

> <INCHI_KEY>
XRTFKEQRSMHTMN-DGWIIEBVSA-N

> <FORMULA>
C20H30O

> <MOLECULAR_WEIGHT>
286.459

> <EXACT_MASS>
286.229665586

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
34.62324330506778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S,9S,10S,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-14-en-6-one

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.947606982

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.958506304238142

> <JCHEM_PKA_STRONGEST_BASIC>
-7.470885037750824

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
87.60519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,9S,10S,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-14-en-6-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.3940    3.0075   -1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300    2.8073   -0.7037 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2334    3.1128    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876    3.8569   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335    4.9048   -1.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661    3.6340   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114    2.2318   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998    1.1055    0.0537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2689    1.1064    1.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -0.2822   -0.4367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4613   -0.6745    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9130   -2.1177   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7526   -3.1364   -0.1124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2311   -4.5536   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292   -3.0242    1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9730   -2.0958    0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -1.4681   -0.3863 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2823   -1.1166   -1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    0.2320   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868    1.3661   -0.7773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7035   -2.6664   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788    4.0339   -1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854    2.8201   -2.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666    2.3503   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142    2.3673    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316    4.0870    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6132    3.1820    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840    3.8493    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089    4.3607   -0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4245    2.1212    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135    2.1411   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754    0.8362    2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969    2.0878    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802    0.4232    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -0.1403   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216   -0.5775    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445    0.0146   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3941   -2.1226   -1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6844   -2.4123    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9517   -4.8857    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998   -5.2679   -0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194   -4.6126   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1121   -3.5841    2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641   -1.8114    1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231   -1.8980   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   -1.0883   -2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440    0.1745    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    0.4140   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5037    1.2687   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588   -3.4515   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420   -2.3876   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  8 20  1  0
  6  4  1  0
  6  7  1  0
 10 11  1  0
 17 21  1  0
 21 13  1  0
 13 12  1  0
 12 11  1  0
  4  2  1  0
 17 16  1  1
  8 10  1  0
 13 15  1  0
 15 16  2  0
 20 19  1  0
  4  5  2  0
 19 18  1  0
 13 14  1  6
 18 17  1  0
  8  9  1  1
 10 17  1  0
  2  1  1  6
 20  2  1  0
  2  3  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
 20 49  1  6
 19 47  1  0
 19 48  1  0
 18 45  1  0
 18 46  1  0
 10 35  1  6
 21 50  1  0
 21 51  1  0
 12 38  1  0
 12 39  1  0
 11 36  1  0
 11 37  1  0
 16 44  1  0
 15 43  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  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       1.394   3.007  -1.904  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.430   2.807  -0.704  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.233   3.113   0.569  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.688   3.857  -0.836  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.534   4.905  -1.468  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.966   3.634  -0.066  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.511   2.232  -0.288  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.500   1.105   0.054  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.269   1.106   1.583  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.093  -0.282  -0.437  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.461  -0.675   0.200  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.913  -2.118  -0.114  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.753  -3.136  -0.112  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.231  -4.554  -0.399  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.929  -3.024   1.149  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.973  -2.096   0.992  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.070  -1.468  -0.386  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.282  -1.117  -1.009  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.837   0.232  -0.552  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.187   1.366  -0.777  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.704  -2.666  -1.128  0.00  0.00           C+0
HETATM   22  H   UNK     0       1.779   4.034  -1.944  0.00  0.00           H+0
HETATM   23  H   UNK     0       0.885   2.820  -2.857  0.00  0.00           H+0
HETATM   24  H   UNK     0       2.267   2.350  -1.848  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.014   2.367   0.748  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.732   4.087   0.484  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.613   3.182   1.462  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.784   3.849   0.990  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.709   4.361  -0.416  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.425   2.121   0.309  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.813   2.141  -1.340  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.175   0.836   2.131  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.997   2.088   1.969  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.480   0.423   1.897  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.318  -0.140  -1.507  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.422  -0.578   1.289  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.245   0.015  -0.136  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.394  -2.123  -1.101  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.684  -2.412   0.609  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.952  -4.886   0.357  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.400  -5.268  -0.398  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.719  -4.613  -1.378  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.112  -3.584   2.056  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.264  -1.811   1.756  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.023  -1.898  -0.795  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.178  -1.088  -2.102  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.144   0.175   0.497  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.753   0.414  -1.123  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.504   1.269  -1.830  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.959  -3.451  -1.328  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.142  -2.388  -2.094  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    4    1   20    3                                             
CONECT    3    2   25   26   27                                             
CONECT    4    6    2    5                                                  
CONECT    5    4                                                            
CONECT    6    4    7   28   29                                             
CONECT    7    8    6   30   31                                             
CONECT    8    7   20   10    9                                             
CONECT    9    8   32   33   34                                             
CONECT   10   11    8   17   35                                             
CONECT   11   10   12   36   37                                             
CONECT   12   13   11   38   39                                             
CONECT   13   21   12   15   14                                             
CONECT   14   13   40   41   42                                             
CONECT   15   13   16   43                                                  
CONECT   16   17   15   44                                                  
CONECT   17   21   16   18   10                                             
CONECT   18   19   17   45   46                                             
CONECT   19   20   18   47   48                                             
CONECT   20    8   19    2   49                                             
CONECT   21   17   13   50   51                                             
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    3                                                            
CONECT   26    3                                                            
CONECT   27    3                                                            
CONECT   28    6                                                            
CONECT   29    6                                                            
CONECT   30    7                                                            
CONECT   31    7                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   12                                                            
CONECT   39   12                                                            
CONECT   40   14                                                            
CONECT   41   14                                                            
CONECT   42   14                                                            
CONECT   43   15                                                            
CONECT   44   16                                                            
CONECT   45   18                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   21                                                            
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
    1.3940    3.0075   -1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300    2.8073   -0.7037 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2334    3.1128    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876    3.8569   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335    4.9048   -1.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661    3.6340   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114    2.2318   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998    1.1055    0.0537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2689    1.1064    1.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -0.2822   -0.4367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4613   -0.6745    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9130   -2.1177   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7526   -3.1364   -0.1124 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2823   -1.1166   -1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    0.2320   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868    1.3661   -0.7773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7035   -2.6664   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788    4.0339   -1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854    2.8201   -2.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666    2.3503   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142    2.3673    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316    4.0870    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6132    3.1820    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840    3.8493    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8135    2.1411   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754    0.8362    2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969    2.0878    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802    0.4232    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -0.1403   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1121   -3.5841    2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1782   -1.0883   -2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  1  0
  8 20  1  0
  6  4  1  0
  6  7  1  0
 10 11  1  0
 17 21  1  0
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 13 12  1  0
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  4  2  1  0
 17 16  1  1
  8 10  1  0
 13 15  1  0
 15 16  2  0
 20 19  1  0
  4  5  2  0
 19 18  1  0
 13 14  1  6
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  8  9  1  1
 10 17  1  0
  2  1  1  6
 20  2  1  0
  2  3  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
 20 49  1  6
 19 47  1  0
 19 48  1  0
 18 45  1  0
 18 46  1  0
 10 35  1  6
 21 50  1  0
 21 51  1  0
 12 38  1  0
 12 39  1  0
 11 36  1  0
 11 37  1  0
 16 44  1  0
 15 43  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O

Average Mass

286.4590 Da

Monoisotopic Mass

286.22967 Da

IUPAC Name

(1R,4S,9S,10S,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-14-en-6-one

Traditional Name

(1R,4S,9S,10S,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-14-en-6-one

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])[C@@]23C([H])([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C3([H])[H]

InChI Identifier

InChI=1S/C20H30O/c1-17(2)14-6-10-20-12-11-18(3,13-20)8-5-15(20)19(14,4)9-7-16(17)21/h11-12,14-15H,5-10,13H2,1-4H3/t14-,15+,18-,19-,20+/m1/s1

InChI Key

XRTFKEQRSMHTMN-DGWIIEBVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Excoecaria agallocha	LOTUS Database	35616633
Excoecaria parvifolia	JEOL database	Grace, M. H., et al, Phytochemistry 68, 546 (2007)
Spirostachys africana	Plant	KNApSAcK

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	4.21	ALOGPS
logP	4.95	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	19.96	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	87.61 m³·mol⁻¹	ChemAxon
Polarizability	34.62 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

24846777

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Grace, M. H., et al. (2007). Grace, M. H., et al, Phytochemistry 68, 546 (2007). Phytochem..

Showing NP-Card for stachenone (NP0030218)

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3D Structure for NP0030218 (stachenone)