NP-MRD: Showing NP-Card for Papuaforin B (NP0025729)

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Record Information

Version

2.0

Created at

2021-06-19 17:46:38 UTC

Updated at

2021-06-29 23:50:51 UTC

NP-MRD ID

NP0025729

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Papuaforin B

Provided By

JEOL Database JEOL Logo

Description

Papuaforin B is found in Hypericum papuanum. Papuaforin B was first documented in 2001 (Winkelmann, K., et al.). Based on a literature review very few articles have been published on (1R,9S,11R)-4,4,9,12,12-pentamethyl-11-(3-methylbut-2-en-1-yl)-1-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.0²,⁷]Trideca-2(7),5-diene-8,13-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119463D          

 66 68  0  0  0  0            999 V2000
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    0.3494   -0.8101   -4.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626   -2.0817   -4.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905    0.3963   -4.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229    0.7234   -2.9884 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0916    0.5467   -1.5391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0595    1.5555   -1.2768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6207    1.5248    0.1538 C   0  0  1  0  0  0  0  0  0  0  0  0
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 12 10  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
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M  END

     RDKit          3D

 66 68  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192119463D          

 66 68  0  0  0  0            999 V2000
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    2.1399    2.2831    5.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  5  4  1  0  0  0  0
  4  2  2  3  0  0  0
 28  6  1  0  0  0  0
  2  1  1  0  0  0  0
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  2  3  1  0  0  0  0
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 28 29  1  6  0  0  0
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  8 26  1  0  0  0  0
  8  9  1  6  0  0  0
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M  END
> <DATABASE_ID>
NP0025729

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O4/c1-15(2)10-11-17-14-25(9)20(28)18-12-13-23(5,6)30-21(18)26(22(25)29,24(17,7)8)19(27)16(3)4/h10,12-13,16-17H,11,14H2,1-9H3/t17-,25+,26-/m1/s1

> <INCHI_KEY>
BPOCLMQPYBCJEU-CXAHNHKCSA-N

> <FORMULA>
C26H36O4

> <MOLECULAR_WEIGHT>
412.57

> <EXACT_MASS>
412.261359639

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.499891684999426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,11R)-4,4,9,12,12-pentamethyl-11-(3-methylbut-2-en-1-yl)-1-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.0^{2,7}]trideca-2(7),5-diene-8,13-dione

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
6.1513537436666645

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.243676666057347

> <JCHEM_PKA_STRONGEST_BASIC>
-4.89592832846288

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
122.11689999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,11R)-4,4,9,12,12-pentamethyl-11-(3-methylbut-2-en-1-yl)-1-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.0^{2,7}]trideca-2(7),5-diene-8,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 68  0  0  0  0  0  0  0  0999 V2000
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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      -0.708  -0.976  -5.646  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.349  -0.810  -4.586  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.063  -2.082  -4.216  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.591   0.396  -4.037  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.623   0.723  -2.988  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.092   0.547  -1.539  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.060   1.556  -1.277  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.621   1.525   0.154  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.602   2.691   0.350  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.352   0.217   0.415  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.542   0.070   0.136  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.563  -0.934   0.966  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.758  -0.806   1.212  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.534  -1.881   1.626  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.999  -3.227   1.605  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.421  -3.888   2.921  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.651  -3.963   0.430  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.501  -3.284   1.471  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.223  -2.199   1.177  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.555   0.500   1.038  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.560   0.610   2.237  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.782   0.506   2.085  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.007   0.803   3.659  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.368  -0.391   4.539  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.588   2.081   4.266  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.552   1.655   1.094  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.712   2.651   1.797  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.225   0.598  -0.416  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.198  -0.584  -0.677  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.040   1.912  -0.556  0.00  0.00           C+0
HETATM   31  H   UNK     0      -1.204  -0.031  -5.890  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.262  -1.365  -6.568  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.477  -1.678  -5.308  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.615  -2.468  -5.079  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.338  -2.841  -3.901  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.772  -1.956  -3.395  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.003   1.249  -4.376  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.512   0.113  -3.166  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.942   1.760  -3.151  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.650  -0.458  -1.502  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.303   2.567  -1.504  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.880   1.360  -1.980  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.109   3.661   0.214  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.433   2.641  -0.363  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.033   2.679   1.358  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.151  -4.950   2.950  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.945  -3.397   3.778  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.503  -3.802   3.073  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.365  -3.510  -0.527  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.366  -5.021   0.401  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.744  -3.902   0.489  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.996  -4.243   1.601  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.304  -2.257   1.068  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.917   0.885   3.627  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.909  -1.306   4.162  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.450  -0.555   4.575  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.013  -0.240   5.564  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.673   2.000   4.403  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.410   2.950   3.626  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.140   2.283   5.244  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.826  -0.404  -1.555  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.887  -0.763   0.150  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.656  -1.516  -0.858  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.411   2.802  -0.460  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.832   1.990   0.193  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.539   1.972  -1.529  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   34   35   36                                             
CONECT    4    5    2   37                                                  
CONECT    5    6    4   38   39                                             
CONECT    6    5   28    7   40                                             
CONECT    7    8    6   41   42                                             
CONECT    8    7   10   26    9                                             
CONECT    9    8   43   44   45                                             
CONECT   10   12    8   11                                                  
CONECT   11   10                                                            
CONECT   12   10   13   19                                                  
CONECT   13   12   20   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   18   16   17                                             
CONECT   16   15   46   47   48                                             
CONECT   17   15   49   50   51                                             
CONECT   18   15   19   52                                                  
CONECT   19   12   18   53                                                  
CONECT   20   26   13   28   21                                             
CONECT   21   23   22   20                                                  
CONECT   22   21                                                            
CONECT   23   25   21   24   54                                             
CONECT   24   23   55   56   57                                             
CONECT   25   23   58   59   60                                             
CONECT   26   27    8   20                                                  
CONECT   27   26                                                            
CONECT   28    6   29   30   20                                             
CONECT   29   28   61   62   63                                             
CONECT   30   28   64   65   66                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   29                                                            
CONECT   62   29                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   30                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  136    0
END

RDKit          3D

66 68  0  0  0  0  0  0  0  0999 V2000
   -0.7076   -0.9760   -5.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3494   -0.8101   -4.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626   -2.0817   -4.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905    0.3963   -4.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229    0.7234   -2.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916    0.5467   -1.5391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0595    1.5555   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207    1.5248    0.1538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6023    2.6912    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522    0.2174    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424    0.0698    0.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   -0.9341    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580   -0.8057    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -1.8805    1.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994   -3.2268    1.6050 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4205   -3.8880    2.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511   -3.9634    0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -3.2842    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233   -2.1994    1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553    0.5002    1.0380 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5601    0.6097    2.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821    0.5058    2.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    0.8028    3.6591 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3677   -0.3906    4.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885    2.0807    4.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524    1.6550    1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    2.6510    1.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    0.5978   -0.4155 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1981   -0.5842   -0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    1.9120   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038   -0.0307   -5.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618   -1.3647   -6.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771   -1.6777   -5.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151   -2.4682   -5.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383   -2.8406   -3.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722   -1.9564   -3.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    1.2494   -4.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    0.1134   -3.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417    1.7604   -3.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -0.4584   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029    2.5674   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798    1.3596   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089    3.6606    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4331    2.6410   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330    2.6788    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   -4.9496    2.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452   -3.3965    3.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -3.8023    3.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -3.5100   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657   -5.0208    0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440   -3.9015    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959   -4.2429    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035   -2.2569    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168    0.8854    3.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -1.3058    4.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501   -0.5553    4.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0127   -0.2404    5.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728    1.9995    4.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    2.9499    3.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399    2.2831    5.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265   -0.4043   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -0.7634    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557   -1.5159   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    2.8020   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    1.9900    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395    1.9724   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 25  1  0
 12 10  1  0
  6  5  1  0
  8  7  1  0
  5  4  1  0
  4  2  2  3
 28  6  1  0
  2  1  1  0
  7  6  1  0
  2  3  1  0
  8 10  1  0
 28 29  1  6
 26 27  2  0
 28 30  1  0
  8 26  1  0
  8  9  1  6
 12 13  2  0
 26 20  1  0
 21 23  1  0
 20 13  1  0
 21 22  2  0
 11 10  2  0
 12 19  1  0
 13 14  1  0
 14 15  1  0
 15 18  1  0
 18 19  2  0
 23 24  1  0
 15 16  1  1
 20 28  1  0
 15 17  1  0
 20 21  1  1
  7 41  1  0
  7 42  1  0
  6 40  1  6
 23 54  1  6
 24 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
  5 38  1  0
  5 39  1  0
  4 37  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
 30 66  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 18 52  1  0
 19 53  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₆H₃₆O₄

Average Mass

412.5700 Da

Monoisotopic Mass

412.26136 Da

IUPAC Name

(1R,9S,11R)-4,4,9,12,12-pentamethyl-11-(3-methylbut-2-en-1-yl)-1-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.0^{2,7}]trideca-2(7),5-diene-8,13-dione

Traditional Name

(1R,9S,11R)-4,4,9,12,12-pentamethyl-11-(3-methylbut-2-en-1-yl)-1-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.0^{2,7}]trideca-2(7),5-diene-8,13-dione

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C26H36O4/c1-15(2)10-11-17-14-25(9)20(28)18-12-13-23(5,6)30-21(18)26(22(25)29,24(17,7)8)19(27)16(3)4/h10,12-13,16-17H,11,14H2,1-9H3/t17-,25+,26-/m1/s1

InChI Key

BPOCLMQPYBCJEU-CXAHNHKCSA-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hypericum papuanum	JEOL database	Winkelmann, K., et al, J. Nat. Prod. 64, 701 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monoterpenoids

Alternative Parents

Substituents

Monoterpenoid
Cyclohexenone
Pyran
Vinylogous ester
Ketone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	4.75	ALOGPS
logP	6.15	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	19.24	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	122.12 m³·mol⁻¹	ChemAxon
Polarizability	46.5 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

9190324

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11015139

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Winkelmann, K., et al. (2001). Winkelmann, K., et al, J. Nat. Prod. 64, 701 (2001). J. Nat. Prod..

Showing NP-Card for Papuaforin B (NP0025729)

MOL for NP0025729 (Papuaforin B)

3D MOL for NP0025729 (Papuaforin B)

3D SDF for NP0025729 (Papuaforin B)

3D-SDF for NP0025729 (Papuaforin B)

PDB for NP0025729 (Papuaforin B)

3D PDB for NP0025729 (Papuaforin B)

SMILES for NP0025729 (Papuaforin B)

INCHI for NP0025729 (Papuaforin B)

Structure for NP0025729 (Papuaforin B)

3D Structure for NP0025729 (Papuaforin B)