NP-MRD: Showing NP-Card for (1s,7s,9s,11r)-9-benzoyl-11-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5-hydroxy-4,4,8,8-tetramethyl-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecane-10,12,13-trione (NP0260199)

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Record Information

Version

2.0

Created at

2022-09-08 02:17:20 UTC

Updated at

2022-09-08 02:17:20 UTC

NP-MRD ID

NP0260199

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,7s,9s,11r)-9-benzoyl-11-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5-hydroxy-4,4,8,8-tetramethyl-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecane-10,12,13-trione

Description

Sampsonione I belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. (1s,7s,9s,11r)-9-benzoyl-11-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5-hydroxy-4,4,8,8-tetramethyl-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecane-10,12,13-trione is found in Hypericum sampsonii. (1s,7s,9s,11r)-9-benzoyl-11-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5-hydroxy-4,4,8,8-tetramethyl-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecane-10,12,13-trione was first documented in 1999 (PMID: 10823216). Based on a literature review very few articles have been published on Sampsonione I.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082204172D          

 43 47  0  0  1  0            999 V2000
   -1.5216    0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520    0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574    0.4004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9298    1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614    1.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179    0.6835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8955    1.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821    1.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    2.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508    3.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  9 10  1  1  0  0  0
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 40 41  2  0  0  0  0
 31 42  1  0  0  0  0
  6 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309082204172D          

 43 47  0  0  1  0            999 V2000
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   -0.9347    1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574    0.4004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9298    1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614    1.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179    0.6835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8955    1.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821    1.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    2.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508    3.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551    2.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505    1.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4371    2.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4729    1.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878   -0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070   -0.9584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3674   -0.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915   -1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -1.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508   -1.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601   -0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   -0.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914   -0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814   -1.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968   -0.0095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8670   -0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9959   -1.1201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082    0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793    1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0205    1.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7907    1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196    0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2783   -0.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614    0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1296    1.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962    0.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816    1.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  9 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 31 40  1  0  0  0  0
  9 40  1  0  0  0  0
 40 41  2  0  0  0  0
 31 42  1  0  0  0  0
  6 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0260199

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\C[C@@]12C[C@H]3C4C(O)C(C)(C)C(C[C@]4(C1=O)C(=O)[C@@](C(=O)C1=CC=CC=C1)(C2=O)C3(C)C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C38H48O5/c1-22(2)14-13-15-24(5)18-19-36-20-27-28-30(40)34(6,7)26(23(3)4)21-37(28,31(36)41)33(43)38(32(36)42,35(27,8)9)29(39)25-16-11-10-12-17-25/h10-12,14,16-18,26-28,30,40H,3,13,15,19-21H2,1-2,4-9H3/b24-18+/t26?,27-,28?,30?,36+,37-,38+/m0/s1

> <INCHI_KEY>
NEIGCWDMEKOLNJ-ASLSAVEPSA-N

> <FORMULA>
C38H48O5

> <MOLECULAR_WEIGHT>
584.797

> <EXACT_MASS>
584.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
66.24964650344654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,7S,9S,11R)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-hydroxy-4,4,8,8-tetramethyl-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1^{7,11}.0^{1,6}]tetradecane-10,12,13-trione

> <JCHEM_LOGP>
8.547589137

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.425257176322358

> <JCHEM_PKA_STRONGEST_BASIC>
-3.050192511076599

> <JCHEM_POLAR_SURFACE_AREA>
88.50999999999999

> <JCHEM_REFRACTIVITY>
171.30479999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,7S,9S,11R)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-hydroxy-4,4,8,8-tetramethyl-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1^{7,11}.0^{1,6}]tetradecane-10,12,13-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.840   0.187   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.590   1.086   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.745   2.619   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.186   0.454   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.066   1.407   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.534   0.747   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.602   1.973   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.288   3.481   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.073   1.276   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.405   2.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.873   3.244   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.205   4.748   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.068   5.787   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.673   5.213   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.810   4.174   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.278   4.639   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.414   3.600   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.883   4.064   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.083   2.096   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.644  -0.427   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.933  -1.789   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.553  -0.917   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.291  -1.879   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.397  -3.416   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.071  -1.112   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.841  -2.446   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.606  -1.242   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.541  -1.631   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.077  -1.733   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.565  -3.171   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.781  -0.018   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.218  -0.570   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.459  -2.091   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.415   0.399   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.175   1.920   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.372   2.889   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.809   2.337   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.050   0.816   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.853  -0.153   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.648   1.289   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.709   2.406   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.100   0.525   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.446   2.026   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   25                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   22   42                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   20   40                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    9   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21    6   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    4   26   27                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   21   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32   40   42                                             
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   31    9   41                                                  
CONECT   41   40                                                            
CONECT   42   31    6   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Value	Source
Sampsonione-I	MeSH

Chemical Formula

C₃₈H₄₈O₅

Average Mass

584.7970 Da

Monoisotopic Mass

584.35017 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\C[C@@]12C[C@H]3C4C(O)C(C)(C)C(C[C@]4(C1=O)C(=O)[C@@](C(=O)C1=CC=CC=C1)(C2=O)C3(C)C)C(C)=C

InChI Identifier

InChI=1S/C38H48O5/c1-22(2)14-13-15-24(5)18-19-36-20-27-28-30(40)34(6,7)26(23(3)4)21-37(28,31(36)41)33(43)38(32(36)42,35(27,8)9)29(39)25-16-11-10-12-17-25/h10-12,14,16-18,26-28,30,40H,3,13,15,19-21H2,1-2,4-9H3/b24-18+/t26?,27-,28?,30?,36+,37-,38+/m0/s1

InChI Key

NEIGCWDMEKOLNJ-ASLSAVEPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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 sampsonii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Adamantanone
Monoterpenoid
Aromatic monoterpenoid
Aryl alkyl ketone
Benzoyl
Benzenoid
Monocyclic benzene moiety
Cyclic alcohol
Secondary alcohol
Organic oxide
Hydrocarbon derivative
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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

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

101017624

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hu LH, Sim KY: Cytotoxic polyprenylated benzoylphloroglucinol derivatives with an unusual adamantyl skeleton from Hypericum sampsonii (Guttiferae). Org Lett. 1999 Sep 23;1(6):879-82. doi: 10.1021/ol9907825. [PubMed:10823216 ]
LOTUS database [Link]

Showing NP-Card for (1s,7s,9s,11r)-9-benzoyl-11-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5-hydroxy-4,4,8,8-tetramethyl-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecane-10,12,13-trione (NP0260199)

MOL for NP0260199 ((1s,7s,9s,11r)-9-benzoyl-11-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5-hydroxy-4,4,8,8-tetramethyl-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecane-10,12,13-trione)

3D MOL for NP0260199 ((1s,7s,9s,11r)-9-benzoyl-11-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5-hydroxy-4,4,8,8-tetramethyl-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecane-10,12,13-trione)

3D SDF for NP0260199 ((1s,7s,9s,11r)-9-benzoyl-11-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5-hydroxy-4,4,8,8-tetramethyl-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecane-10,12,13-trione)

3D-SDF for NP0260199 ((1s,7s,9s,11r)-9-benzoyl-11-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5-hydroxy-4,4,8,8-tetramethyl-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecane-10,12,13-trione)

PDB for NP0260199 ((1s,7s,9s,11r)-9-benzoyl-11-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5-hydroxy-4,4,8,8-tetramethyl-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecane-10,12,13-trione)

3D PDB for NP0260199 ((1s,7s,9s,11r)-9-benzoyl-11-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5-hydroxy-4,4,8,8-tetramethyl-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecane-10,12,13-trione)

SMILES for NP0260199 ((1s,7s,9s,11r)-9-benzoyl-11-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5-hydroxy-4,4,8,8-tetramethyl-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecane-10,12,13-trione)

INCHI for NP0260199 ((1s,7s,9s,11r)-9-benzoyl-11-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5-hydroxy-4,4,8,8-tetramethyl-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecane-10,12,13-trione)

Structure for NP0260199 ((1s,7s,9s,11r)-9-benzoyl-11-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5-hydroxy-4,4,8,8-tetramethyl-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecane-10,12,13-trione)

3D Structure for NP0260199 ((1s,7s,9s,11r)-9-benzoyl-11-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5-hydroxy-4,4,8,8-tetramethyl-3-(prop-1-en-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecane-10,12,13-trione)