NP-MRD: Showing NP-Card for pulicanadiene A (NP0028085)

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Record Information

Version

2.0

Created at

2021-06-19 20:04:09 UTC

Updated at

2021-06-29 23:54:38 UTC

NP-MRD ID

NP0028085

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pulicanadiene A

Provided By

JEOL Database JEOL Logo

Description

pulicanadiene A is found in Pulicaria canariensis. pulicanadiene A was first documented in 2005 (Triana, J., et al.). Based on a literature review very few articles have been published on Pulicanadiene A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122043D          

 53 53  0  0  0  0            999 V2000
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   -2.6537    2.9254    1.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192122043D          

 53 53  0  0  0  0            999 V2000
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    0.1126   -4.0822   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    0.1769    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355   -1.0295   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908   -0.0680   -2.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775    0.3077   -2.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278    1.5554   -2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9571   -0.2133   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683    0.2079    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    1.4465   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0  0  0  0
  5 22  1  0  0  0  0
 17 18  1  0  0  0  0
  7  8  1  0  0  0  0
 23 24  1  0  0  0  0
 22 17  1  0  0  0  0
 23 25  1  0  0  0  0
 17 16  1  0  0  0  0
 12 13  1  0  0  0  0
  7  9  1  0  0  0  0
 13 15  1  0  0  0  0
  7  6  2  0  0  0  0
 13 14  2  0  0  0  0
 11 12  2  0  0  0  0
  4  2  1  0  0  0  0
  9 10  1  0  0  0  0
  2  1  1  0  0  0  0
 12 16  1  0  0  0  0
  2  3  2  0  0  0  0
 11 10  1  0  0  0  0
 18 19  1  0  0  0  0
  6  5  1  0  0  0  0
 19 20  1  0  0  0  0
  5  4  1  0  0  0  0
 19 21  2  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  6 30  1  0  0  0  0
  5 29  1  1  0  0  0
 22 46  1  1  0  0  0
 17 42  1  6  0  0  0
 11 38  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 23 47  1  6  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 15 39  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
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028085

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O6/c1-11(2)18-16(24-13(4)20)9-12(3)7-6-8-15(19(22)23)10-17(18)25-14(5)21/h8-9,11,16-18H,6-7,10H2,1-5H3,(H,22,23)/b12-9-,15-8+/t16-,17-,18-/m1/s1

> <INCHI_KEY>
DMIGIXZMNGJDMW-PRPHOHFASA-N

> <FORMULA>
C19H28O6

> <MOLECULAR_WEIGHT>
352.427

> <EXACT_MASS>
352.188588622

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.38684004309412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E,5Z,7R,8S,9R)-7,9-bis(acetyloxy)-5-methyl-8-(propan-2-yl)cyclodeca-1,5-diene-1-carboxylic acid

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.8030970203333325

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.577772398153641

> <JCHEM_PKA_STRONGEST_BASIC>
-6.708069835109865

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
93.53479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E,5Z,7R,8S,9R)-7,9-bis(acetyloxy)-8-isopropyl-5-methylcyclodeca-1,5-diene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 53  0  0  0  0  0  0  0  0999 V2000
   -3.8678    3.7614    2.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    2.9254    1.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598    2.4198    2.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551    2.8081    0.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729    2.0941    0.0607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7871    2.7576   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    3.5083   -1.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342    4.0455   -2.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069    3.9331   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    2.8452    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458    1.7528   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720    0.4917   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172   -0.4926   -1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -1.7038   -1.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389    0.0739   -2.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045   -0.0586    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743   -0.1774   -0.6753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5507   -1.5972   -0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449   -2.1797   -1.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659   -3.6573   -1.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448   -1.5986   -3.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190    0.5469   -0.0525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8614    0.0678   -0.7200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0643    0.4965   -2.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1168    0.4068    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711    4.7281    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7633    3.2384    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537    3.9399    3.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    2.2536    0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    2.5966   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350    5.1404   -2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0926    3.7223   -3.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207    3.6979   -3.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    4.5114    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139    4.6499   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0055    3.3260    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    2.4443    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908    2.0468   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314   -0.6912   -3.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163    0.5407    1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868   -1.0408    0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998    0.2446   -1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -4.1240   -2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063   -3.8579   -1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -4.0822   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    0.1769    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355   -1.0295   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908   -0.0680   -2.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775    0.3077   -2.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278    1.5554   -2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9571   -0.2133   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683    0.2079    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    1.4465   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
  5 22  1  0
 17 18  1  0
  7  8  1  0
 23 24  1  0
 22 17  1  0
 23 25  1  0
 17 16  1  0
 12 13  1  0
  7  9  1  0
 13 15  1  0
  7  6  2  0
 13 14  2  0
 11 12  2  0
  4  2  1  0
  9 10  1  0
  2  1  1  0
 12 16  1  0
  2  3  2  0
 11 10  1  0
 18 19  1  0
  6  5  1  0
 19 20  1  0
  5  4  1  0
 19 21  2  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
  6 30  1  0
  5 29  1  1
 22 46  1  1
 17 42  1  6
 11 38  1  0
 16 40  1  0
 16 41  1  0
 23 47  1  6
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 15 39  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 20 43  1  0
 20 44  1  0
 20 45  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      -3.868   3.761   2.065  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.654   2.925   1.797  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.960   2.420   2.668  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.455   2.808   0.456  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.273   2.094   0.061  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.787   2.758  -1.205  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.320   3.508  -1.391  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.634   4.045  -2.767  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.307   3.933  -0.318  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.135   2.845   0.383  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.646   1.753  -0.515  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.172   0.492  -0.597  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.817  -0.493  -1.506  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.708  -1.704  -1.423  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.539   0.074  -2.487  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.004  -0.059   0.192  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.274  -0.177  -0.675  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.551  -1.597  -0.783  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.345  -2.180  -1.997  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.566  -3.657  -1.893  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.045  -1.599  -3.030  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.519   0.547  -0.053  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.861   0.068  -0.720  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.064   0.497  -2.172  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.117   0.407   0.092  0.00  0.00           C+0
HETATM   26  H   UNK     0      -3.771   4.728   1.564  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.763   3.238   1.722  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.954   3.940   3.141  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.514   2.254   0.828  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.420   2.597  -2.073  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.635   5.140  -2.755  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.093   3.722  -3.519  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.621   3.698  -3.091  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.767   4.511   0.443  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.014   4.650  -0.759  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.006   3.326   0.849  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.575   2.444   1.230  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.491   2.047  -1.137  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.831  -0.691  -3.024  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.816   0.541   1.085  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.287  -1.041   0.595  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.100   0.245  -1.671  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.355  -4.124  -2.860  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.606  -3.858  -1.626  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.113  -4.082  -1.149  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.599   0.177   0.981  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.836  -1.030  -0.725  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.891  -0.068  -2.619  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.178   0.308  -2.783  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.328   1.555  -2.248  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.957  -0.213  -0.242  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.968   0.208   1.158  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.427   1.446  -0.037  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5   22    6    4   29                                             
CONECT    6    7    5   30                                                  
CONECT    7    8    9    6                                                  
CONECT    8    7   31   32   33                                             
CONECT    9    7   10   34   35                                             
CONECT   10    9   11   36   37                                             
CONECT   11   12   10   38                                                  
CONECT   12   13   11   16                                                  
CONECT   13   12   15   14                                                  
CONECT   14   13                                                            
CONECT   15   13   39                                                       
CONECT   16   17   12   40   41                                             
CONECT   17   18   22   16   42                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   43   44   45                                             
CONECT   21   19                                                            
CONECT   22   23    5   17   46                                             
CONECT   23   22   24   25   47                                             
CONECT   24   23   48   49   50                                             
CONECT   25   23   51   52   53                                             
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    8                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   15                                                            
CONECT   40   16                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   20                                                            
CONECT   44   20                                                            
CONECT   45   20                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
CONECT   49   24                                                            
CONECT   50   24                                                            
CONECT   51   25                                                            
CONECT   52   25                                                            
CONECT   53   25                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  106    0
END

RDKit          3D

53 53  0  0  0  0  0  0  0  0999 V2000
   -3.8678    3.7614    2.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    2.9254    1.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598    2.4198    2.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551    2.8081    0.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729    2.0941    0.0607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7871    2.7576   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    3.5083   -1.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342    4.0455   -2.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069    3.9331   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    2.8452    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458    1.7528   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720    0.4917   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172   -0.4926   -1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -1.7038   -1.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389    0.0739   -2.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045   -0.0586    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743   -0.1774   -0.6753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5507   -1.5972   -0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449   -2.1797   -1.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659   -3.6573   -1.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448   -1.5986   -3.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190    0.5469   -0.0525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8614    0.0678   -0.7200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0643    0.4965   -2.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1168    0.4068    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711    4.7281    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7633    3.2384    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537    3.9399    3.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    2.2536    0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    2.5966   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350    5.1404   -2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0926    3.7223   -3.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207    3.6979   -3.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    4.5114    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139    4.6499   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0055    3.3260    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    2.4443    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908    2.0468   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314   -0.6912   -3.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163    0.5407    1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868   -1.0408    0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998    0.2446   -1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -4.1240   -2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063   -3.8579   -1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -4.0822   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    0.1769    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355   -1.0295   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908   -0.0680   -2.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775    0.3077   -2.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278    1.5554   -2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9571   -0.2133   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683    0.2079    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    1.4465   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
  5 22  1  0
 17 18  1  0
  7  8  1  0
 23 24  1  0
 22 17  1  0
 23 25  1  0
 17 16  1  0
 12 13  1  0
  7  9  1  0
 13 15  1  0
  7  6  2  0
 13 14  2  0
 11 12  2  0
  4  2  1  0
  9 10  1  0
  2  1  1  0
 12 16  1  0
  2  3  2  0
 11 10  1  0
 18 19  1  0
  6  5  1  0
 19 20  1  0
  5  4  1  0
 19 21  2  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
  6 30  1  0
  5 29  1  1
 22 46  1  1
 17 42  1  6
 11 38  1  0
 16 40  1  0
 16 41  1  0
 23 47  1  6
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 15 39  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₈O₆

Average Mass

352.4270 Da

Monoisotopic Mass

352.18859 Da

IUPAC Name

(1E,5Z,7R,8S,9R)-7,9-bis(acetyloxy)-5-methyl-8-(propan-2-yl)cyclodeca-1,5-diene-1-carboxylic acid

Traditional Name

(1E,5Z,7R,8S,9R)-7,9-bis(acetyloxy)-8-isopropyl-5-methylcyclodeca-1,5-diene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C19H28O6/c1-11(2)18-16(24-13(4)20)9-12(3)7-6-8-15(19(22)23)10-17(18)25-14(5)21/h8-9,11,16-18H,6-7,10H2,1-5H3,(H,22,23)/b12-9-,15-8+/t16-,17-,18-/m1/s1

InChI Key

DMIGIXZMNGJDMW-PRPHOHFASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₆D₆ at 50C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₆D₆ at 50C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₆D₆ at 50C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₆D₆ at 50C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₆D₆ at 50C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₆D₆ at 50C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₆D₆ at 50C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₆D₆ at 50C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₆D₆ at 50C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₆D₆ at 50C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₆D₆ at 50C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₆D₆ at 50C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₆D₆ at 50C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₆D₆ at 50C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₆D₆ at 50C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₆D₆ at 50C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₆D₆ at 50C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₆D₆ at 50C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₆D₆ at 50C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₆D₆ at 50C, 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
Pulicaria canariensis	JEOL database	Triana, J., et al, J. Nat. Prod. 68, 523 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Germacrane sesquiterpenoids

Alternative Parents

Substituents

Germacrane sesquiterpenoid
Tricarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	3.03	ALOGPS
logP	2.8	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	4.58	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.53 m³·mol⁻¹	ChemAxon
Polarizability	37.39 Å³	ChemAxon
Number of Rings	1	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102397898

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Triana, J., et al. (2005). Triana, J., et al, J. Nat. Prod. 68, 523 (2005). J. Nat. Prod..

Showing NP-Card for pulicanadiene A (NP0028085)

MOL for NP0028085 (pulicanadiene A)

3D MOL for NP0028085 (pulicanadiene A)

3D SDF for NP0028085 (pulicanadiene A)

3D-SDF for NP0028085 (pulicanadiene A)

PDB for NP0028085 (pulicanadiene A)

3D PDB for NP0028085 (pulicanadiene A)

SMILES for NP0028085 (pulicanadiene A)

INCHI for NP0028085 (pulicanadiene A)

Structure for NP0028085 (pulicanadiene A)

3D Structure for NP0028085 (pulicanadiene A)