NP-MRD: Showing NP-Card for (1s,5r,7r,9s,11r)-9-benzoyl-11-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,4,8,8-tetramethyltetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione (NP0242011)

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Record Information

Version

2.0

Created at

2022-09-07 02:13:15 UTC

Updated at

2022-09-07 02:13:15 UTC

NP-MRD ID

NP0242011

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(1s,5r,7r,9s,11r)-9-benzoyl-11-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,4,8,8-tetramethyltetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione is found in Hypericum sampsonii.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072204132D          

 39 43  0  0  1  0            999 V2000
    6.3585   -4.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486   -4.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9297   -4.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6577   -3.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478   -3.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568   -2.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -1.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023   -2.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765   -1.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685    0.8173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8151    1.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8070    2.5958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9526    2.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5914    2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8162    3.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 26 37  1  0  0  0  0
 13 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072204132D          

 39 43  0  0  1  0            999 V2000
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    3.4178    1.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796    2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    1.4161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2576    1.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8450    2.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4656    0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227    0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5563   -0.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330   -0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638   -0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838    0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3769    0.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914    2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3613    2.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162    3.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  6  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 26 35  1  0  0  0  0
 11 35  1  0  0  0  0
 35 36  2  0  0  0  0
 26 37  1  0  0  0  0
 13 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242011

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H44O4/c1-22(2)12-11-13-23(3)16-17-33-21-25-20-26-31(4,5)18-19-34(26,28(33)37)30(39)35(29(33)38,32(25,6)7)27(36)24-14-9-8-10-15-24/h8-10,12,14-16,25-26H,11,13,17-21H2,1-7H3/b23-16-/t25-,26-,33-,34+,35-/m1/s1

> <INCHI_KEY>
GATAACFVMKVHPQ-BTTWMJKTSA-N

> <FORMULA>
C35H44O4

> <MOLECULAR_WEIGHT>
528.733

> <EXACT_MASS>
528.323959897

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
60.361082111705855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
9.029485427333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.352556915549183

> <JCHEM_POLAR_SURFACE_AREA>
68.28

> <JCHEM_REFRACTIVITY>
156.39059999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      11.869  -9.094   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.544  -8.309   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.202  -9.064   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.561  -6.769   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.236  -5.985   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.253  -4.445   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.846  -3.612   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.098  -5.029   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.236  -2.027   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.152  -0.304   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.221   1.526   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.121   3.281   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.106   4.845   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.512   4.991   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.423   3.797   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.883   4.186   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.360   5.722   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.368   4.861   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.117   2.820   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.274   1.756   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.802   2.193   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.745   0.870   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.419  -0.122   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.380   2.423   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.309   4.152   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.142   2.643   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.814   2.936   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.911   4.124   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.532   1.459   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.069   1.557   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.922   0.275   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.238  -1.105   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.702  -1.203   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.639  -0.303   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.743   1.196   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.037   0.595   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.571   4.212   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.008   4.958   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.990   5.876   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   22   35                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   37                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   15   22   24                                             
CONECT   22   21   11   23                                                  
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   35   37                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   26   11   36                                                  
CONECT   36   35                                                            
CONECT   37   26   13   38   39                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₄O₄

Average Mass

528.7330 Da

Monoisotopic Mass

528.32396 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]3C[C@@H]4C(C)(C)CC[C@]4(C1=O)C(=O)[C@@](C(=O)C1=CC=CC=C1)(C2=O)C3(C)C

InChI Identifier

InChI=1S/C35H44O4/c1-22(2)12-11-13-23(3)16-17-33-21-25-20-26-31(4,5)18-19-34(26,28(33)37)30(39)35(29(33)38,32(25,6)7)27(36)24-14-9-8-10-15-24/h8-10,12,14-16,25-26H,11,13,17-21H2,1-7H3/b23-16-/t25-,26-,33-,34+,35-/m1/s1

InChI Key

GATAACFVMKVHPQ-BTTWMJKTSA-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

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

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,5r,7r,9s,11r)-9-benzoyl-11-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,4,8,8-tetramethyltetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione (NP0242011)

MOL for NP0242011 ((1s,5r,7r,9s,11r)-9-benzoyl-11-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,4,8,8-tetramethyltetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

3D MOL for NP0242011 ((1s,5r,7r,9s,11r)-9-benzoyl-11-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,4,8,8-tetramethyltetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

3D SDF for NP0242011 ((1s,5r,7r,9s,11r)-9-benzoyl-11-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,4,8,8-tetramethyltetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

3D-SDF for NP0242011 ((1s,5r,7r,9s,11r)-9-benzoyl-11-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,4,8,8-tetramethyltetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

PDB for NP0242011 ((1s,5r,7r,9s,11r)-9-benzoyl-11-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,4,8,8-tetramethyltetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

3D PDB for NP0242011 ((1s,5r,7r,9s,11r)-9-benzoyl-11-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,4,8,8-tetramethyltetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

SMILES for NP0242011 ((1s,5r,7r,9s,11r)-9-benzoyl-11-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,4,8,8-tetramethyltetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

INCHI for NP0242011 ((1s,5r,7r,9s,11r)-9-benzoyl-11-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,4,8,8-tetramethyltetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

Structure for NP0242011 ((1s,5r,7r,9s,11r)-9-benzoyl-11-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,4,8,8-tetramethyltetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

3D Structure for NP0242011 ((1s,5r,7r,9s,11r)-9-benzoyl-11-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,4,8,8-tetramethyltetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)