NP-MRD: Showing NP-Card for (1'r,2r,4r,5'r)-6,6,6',6',8,8-hexamethyl-4-(2-methylpropyl)-3,4-dihydrospiro[1-benzopyran-2,2'-bicyclo[3.1.1]heptane]-5,7-dione (NP0208801)

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Record Information

Version

2.0

Created at

2022-09-05 05:57:15 UTC

Updated at

2022-09-05 05:57:15 UTC

NP-MRD ID

NP0208801

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1'r,2r,4r,5'r)-6,6,6',6',8,8-hexamethyl-4-(2-methylpropyl)-3,4-dihydrospiro[1-benzopyran-2,2'-bicyclo[3.1.1]heptane]-5,7-dione

Description

Ficifolidione belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. (1'r,2r,4r,5'r)-6,6,6',6',8,8-hexamethyl-4-(2-methylpropyl)-3,4-dihydrospiro[1-benzopyran-2,2'-bicyclo[3.1.1]heptane]-5,7-dione is found in Corymbia ficifolia. (1'r,2r,4r,5'r)-6,6,6',6',8,8-hexamethyl-4-(2-methylpropyl)-3,4-dihydrospiro[1-benzopyran-2,2'-bicyclo[3.1.1]heptane]-5,7-dione was first documented in 2015 (PMID: 25495518). Based on a literature review a small amount of articles have been published on Ficifolidione (PMID: 29969262) (PMID: 31718080).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052207572D          

 28 31  0  0  1  0            999 V2000
    2.4730   -2.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   -2.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484   -3.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7645   -1.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113   -1.2043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5890   -1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359   -0.3917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7668   -1.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914   -0.2577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1816    0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828    0.3539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0605    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988    1.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051    0.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805   -0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027   -0.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559   -1.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719    0.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7587   -0.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8449    0.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188    0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879    1.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965    0.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347    1.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3347    1.3911    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  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 11  1  1  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  7 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
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 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END

     RDKit          2D

 66 69  0  0  0  0  0  0  0  0999 V2000
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   -1.3303    7.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678    7.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1787    4.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    2.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2982    7.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6442    4.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1327    4.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9848    1.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5227    2.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2014    4.2931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 28 66  1  0
M  END


  Mrv1652309052207572D          

 28 31  0  0  1  0            999 V2000
    2.4730   -2.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   -2.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484   -3.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7645   -1.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113   -1.2043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5890   -1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359   -0.3917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7668   -1.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914   -0.2577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1816    0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828    0.3539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0988    1.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051    0.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8805   -0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7587   -0.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8449    0.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3347    1.3911    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  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 12 11  1  1  0  0  0
  7 12  1  0  0  0  0
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 13 15  1  0  0  0  0
  7 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  1  0  0  0  0
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 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0208801

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H]1C[C@@]2(CC[C@@H]3C[C@@H]2C3(C)C)OC2=C1C(=O)C(C)(C)C(=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O3/c1-14(2)11-15-13-25(10-9-16-12-17(25)22(16,3)4)28-20-18(15)19(26)23(5,6)21(27)24(20,7)8/h14-17H,9-13H2,1-8H3/t15-,16-,17-,25-/m1/s1

> <INCHI_KEY>
KLOIQEXOEVJBFB-TYPDQXGPSA-N

> <FORMULA>
C25H38O3

> <MOLECULAR_WEIGHT>
386.576

> <EXACT_MASS>
386.282095084

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
57.231371787464305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,4R,5'R)-6,6,6',6',8,8-hexamethyl-4-(2-methylpropyl)-3,4,5,6,7,8-hexahydrospiro[1-benzopyran-2,2'-bicyclo[3.1.1]heptane]-5,7-dione

> <JCHEM_LOGP>
6.342280654666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.853859279606026

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
112.89859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,4R,5'R)-6,6,6',6',8,8-hexamethyl-4-(2-methylpropyl)-3,4-dihydrospiro[1-benzopyran-2,2'-bicyclo[3.1.1]heptane]-5,7-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       4.616  -4.781   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.151  -4.906   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.810  -6.298   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.027  -3.640   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.368  -2.248   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.833  -2.123   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.174  -0.731   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.298  -1.998   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.763  -1.873   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.104  -0.481   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.206   0.177   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.515   0.661   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.980   0.786   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.051   2.324   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.744   1.705   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.049   0.536   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.584   0.411   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.244  -0.981   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.778  -1.106   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.438  -2.498   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.654   0.161   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.750  -0.922   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.910   1.051   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.995   1.552   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.871   2.819   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.460   1.677   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.532   3.216   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.225   2.597   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   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12   16                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   10   14   15                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    7   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17    5   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   17   27   28                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₈O₃

Average Mass

386.5760 Da

Monoisotopic Mass

386.28210 Da

IUPAC Name

(1'R,2R,4R,5'R)-6,6,6',6',8,8-hexamethyl-4-(2-methylpropyl)-3,4,5,6,7,8-hexahydrospiro[1-benzopyran-2,2'-bicyclo[3.1.1]heptane]-5,7-dione

Traditional Name

(1'R,2R,4R,5'R)-6,6,6',6',8,8-hexamethyl-4-(2-methylpropyl)-3,4-dihydrospiro[1-benzopyran-2,2'-bicyclo[3.1.1]heptane]-5,7-dione

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1C[C@@]2(CC[C@@H]3C[C@@H]2C3(C)C)OC2=C1C(=O)C(C)(C)C(=O)C2(C)C

InChI Identifier

InChI=1S/C25H38O3/c1-14(2)11-15-13-25(10-9-16-12-17(25)22(16,3)4)28-20-18(15)19(26)23(5,6)21(27)24(20,7)8/h14-17H,9-13H2,1-8H3/t15-,16-,17-,25-/m1/s1

InChI Key

KLOIQEXOEVJBFB-TYPDQXGPSA-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
Corymbia ficifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

Not Available

Direct Parent

Benzopyrans

Alternative Parents

Substituents

Monoterpenoid
Nopinane monoterpenoid
Pinane monoterpenoid
Benzopyran
Cyclohexenone
Vinylogous ester
Cyclic ketone
Ketone
Oxacycle
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	6.34	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	112.9 m³·mol⁻¹	ChemAxon
Polarizability	57.23 Å³	ChemAxon
Number of Rings	4	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

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

101261151

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Senadeera SPD, Lucantoni L, Duffy S, Avery VM, Carroll AR: Antiplasmodial beta-Triketone-Flavanone Hybrids from the Flowers of the Australian Tree Corymbia torelliana. J Nat Prod. 2018 Jul 27;81(7):1588-1597. doi: 10.1021/acs.jnatprod.8b00154. Epub 2018 Jul 3. [PubMed:29969262 ]
Nishiwaki H, Ikari M, Fujiwara S, Nishi K, Sugahara T, Akiyama K, Yamauchi S: Cytotoxicity against HL60 Cells of Ficifolidione Derivatives with Methyl, n-Pentyl, and n-Heptyl Groups. Molecules. 2019 Nov 12;24(22):4081. doi: 10.3390/molecules24224081. [PubMed:31718080 ]
Nishiwaki H, Fujiwara S, Wukirsari T, Iwamoto H, Mori S, Nishi K, Sugahara T, Yamauchi S, Shuto Y: Revised stereochemistry of ficifolidione and its biological activities against insects and cells. J Nat Prod. 2015 Jan 23;78(1):43-9. doi: 10.1021/np5006746. Epub 2014 Dec 12. [PubMed:25495518 ]
LOTUS database [Link]

Showing NP-Card for (1'r,2r,4r,5'r)-6,6,6',6',8,8-hexamethyl-4-(2-methylpropyl)-3,4-dihydrospiro[1-benzopyran-2,2'-bicyclo[3.1.1]heptane]-5,7-dione (NP0208801)

MOL for NP0208801 ((1'r,2r,4r,5'r)-6,6,6',6',8,8-hexamethyl-4-(2-methylpropyl)-3,4-dihydrospiro[1-benzopyran-2,2'-bicyclo[3.1.1]heptane]-5,7-dione)

3D MOL for NP0208801 ((1'r,2r,4r,5'r)-6,6,6',6',8,8-hexamethyl-4-(2-methylpropyl)-3,4-dihydrospiro[1-benzopyran-2,2'-bicyclo[3.1.1]heptane]-5,7-dione)

3D SDF for NP0208801 ((1'r,2r,4r,5'r)-6,6,6',6',8,8-hexamethyl-4-(2-methylpropyl)-3,4-dihydrospiro[1-benzopyran-2,2'-bicyclo[3.1.1]heptane]-5,7-dione)

3D-SDF for NP0208801 ((1'r,2r,4r,5'r)-6,6,6',6',8,8-hexamethyl-4-(2-methylpropyl)-3,4-dihydrospiro[1-benzopyran-2,2'-bicyclo[3.1.1]heptane]-5,7-dione)

PDB for NP0208801 ((1'r,2r,4r,5'r)-6,6,6',6',8,8-hexamethyl-4-(2-methylpropyl)-3,4-dihydrospiro[1-benzopyran-2,2'-bicyclo[3.1.1]heptane]-5,7-dione)

3D PDB for NP0208801 ((1'r,2r,4r,5'r)-6,6,6',6',8,8-hexamethyl-4-(2-methylpropyl)-3,4-dihydrospiro[1-benzopyran-2,2'-bicyclo[3.1.1]heptane]-5,7-dione)

SMILES for NP0208801 ((1'r,2r,4r,5'r)-6,6,6',6',8,8-hexamethyl-4-(2-methylpropyl)-3,4-dihydrospiro[1-benzopyran-2,2'-bicyclo[3.1.1]heptane]-5,7-dione)

INCHI for NP0208801 ((1'r,2r,4r,5'r)-6,6,6',6',8,8-hexamethyl-4-(2-methylpropyl)-3,4-dihydrospiro[1-benzopyran-2,2'-bicyclo[3.1.1]heptane]-5,7-dione)

Structure for NP0208801 ((1'r,2r,4r,5'r)-6,6,6',6',8,8-hexamethyl-4-(2-methylpropyl)-3,4-dihydrospiro[1-benzopyran-2,2'-bicyclo[3.1.1]heptane]-5,7-dione)

3D Structure for NP0208801 ((1'r,2r,4r,5'r)-6,6,6',6',8,8-hexamethyl-4-(2-methylpropyl)-3,4-dihydrospiro[1-benzopyran-2,2'-bicyclo[3.1.1]heptane]-5,7-dione)