NP-MRD: Showing NP-Card for (1r,5r,7s)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-7-[(2s)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,5-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione (NP0208199)

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Record Information

Version

2.0

Created at

2022-09-05 05:06:36 UTC

Updated at

2022-09-05 05:06:36 UTC

NP-MRD ID

NP0208199

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,5r,7s)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-7-[(2s)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,5-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

Description

Garcinielliptone FC belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (1r,5r,7s)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-7-[(2s)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,5-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione is found in Garcinia subelliptica. (1r,5r,7s)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-7-[(2s)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,5-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione was first documented in 2017 (PMID: 28054742). Based on a literature review a small amount of articles have been published on garcinielliptone FC (PMID: 34944411) (PMID: 31862617) (PMID: 29575551) (PMID: 28294332).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052207062D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309052207062D          

 44 46  0  0  1  0            999 V2000
   -2.9145   -3.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -2.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145   -1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770   -2.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645   -1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395   -1.8686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0270   -1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980   -1.1541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1137   -1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759   -2.2320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8759   -3.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615   -3.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615   -4.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470   -4.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759   -4.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065   -1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390   -0.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759   -0.0762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8759    0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615    1.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904    1.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904    1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049    2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0194    1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338    2.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0194    1.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338    0.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049    0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9539   -1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789   -1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914   -1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0164   -1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289   -2.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289   -1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -2.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137   -0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486    0.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325   -0.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270   -2.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980   -2.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395   -3.2975    0.0000 C   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
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 21 28  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 31 37  2  0  0  0  0
 10 37  1  0  0  0  0
 37 38  1  0  0  0  0
 18 39  1  0  0  0  0
  8 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  6 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0208199

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=C(O)[C@@]2(CC=C(C)C)C[C@H](C[C@H](CCC(C)=C)C(C)=C)C(C)(C)[C@@](C(=O)C3=CC=C(O)C(O)=C3)(C1=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H50O6/c1-22(2)11-13-26(25(7)8)19-28-21-37(18-17-24(5)6)33(42)29(15-12-23(3)4)34(43)38(35(37)44,36(28,9)10)32(41)27-14-16-30(39)31(40)20-27/h12,14,16-17,20,26,28,39-40,42H,1,7,11,13,15,18-19,21H2,2-6,8-10H3/t26-,28-,37+,38-/m0/s1

> <INCHI_KEY>
BZLTYFKCXDZVOR-KGASDRPUSA-N

> <FORMULA>
C38H50O6

> <MOLECULAR_WEIGHT>
602.812

> <EXACT_MASS>
602.36073933

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
68.02212280442481

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R,7S)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-7-[(2S)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,5-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <JCHEM_LOGP>
9.198637100666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.843368125396991

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.334467396836531

> <JCHEM_PKA_STRONGEST_BASIC>
-6.328438806552996

> <JCHEM_POLAR_SURFACE_AREA>
111.90000000000002

> <JCHEM_REFRACTIVITY>
179.5115

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,7S)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-7-[(2S)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,5-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-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      -5.440  -6.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.670  -4.822   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.440  -3.488   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.130  -4.822   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.360  -3.488   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.820  -3.488   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.050  -2.154   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.490  -2.154   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.079  -3.577   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.502  -4.166   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.502  -5.706   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.168  -6.476   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.168  -8.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.834  -8.786   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.502  -8.786   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.999  -2.154   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.753  -1.249   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.502  -0.142   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.502   1.398   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.168   2.168   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.835   2.168   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.835   3.708   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.169   4.478   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.503   3.708   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.836   4.478   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.503   2.168   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.836   1.398   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.169   1.398   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.925  -0.732   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.013   0.357   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.514  -2.154   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.054  -2.154   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.824  -3.488   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.364  -3.488   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.134  -4.822   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.134  -2.154   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.925  -3.577   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.013  -4.666   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.079  -0.732   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.584   0.727   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.621  -0.236   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.050  -4.822   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.490  -4.822   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.820  -6.155   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   42                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   39                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16   37                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   10   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   29   39                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   21                                                       
CONECT   29   18   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   31   10   38                                                  
CONECT   38   37                                                            
CONECT   39   18    8   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42    6   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₀O₆

Average Mass

602.8120 Da

Monoisotopic Mass

602.36074 Da

IUPAC Name

(1R,5R,7S)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-7-[(2S)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,5-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

Traditional Name

(1R,5R,7S)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-7-[(2S)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,5-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(O)[C@@]2(CC=C(C)C)C[C@H](C[C@H](CCC(C)=C)C(C)=C)C(C)(C)[C@@](C(=O)C3=CC=C(O)C(O)=C3)(C1=O)C2=O

InChI Identifier

InChI=1S/C38H50O6/c1-22(2)11-13-26(25(7)8)19-28-21-37(18-17-24(5)6)33(42)29(15-12-23(3)4)34(43)38(35(37)44,36(28,9)10)32(41)27-14-16-30(39)31(40)20-27/h12,14,16-17,20,26,28,39-40,42H,1,7,11,13,15,18-19,21H2,2-6,8-10H3/t26-,28-,37+,38-/m0/s1

InChI Key

BZLTYFKCXDZVOR-KGASDRPUSA-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
Garcinia subelliptica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Alkyl-phenylketone
Phenylketone
Benzoyl
Catechol
Aryl ketone
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Enol
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic oxide
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
logP	9.2	ChemAxon
pKa (Strongest Acidic)	4.33	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	179.51 m³·mol⁻¹	ChemAxon
Polarizability	68.02 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

24850574

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yamaguchi KKL, Dias DS, Lamarao CV, Castelo KFA, Lima MS, Antonio AS, Converti A, Lima ES, Veiga-Junior VF: Amazonian Bacuri (Platonia insignis Mart.) Fruit Waste Valorisation Using Response Surface Methodology. Biomolecules. 2021 Nov 25;11(12). pii: biom11121767. doi: 10.3390/biom11121767. [PubMed:34944411 ]
Bezerra EA, Alves MMM, Amorim LV, Carvalho RCV, Cruz LPL, Costa-Junior JS, Oliveira MDDA, Lima Neto JS, Carvalho FAA, Cito AMDGL, Arcanjo DDR: Garcinielliptone FC: Selective anti-amastigote and immunomodulatory effects on macrophages infected by Leishmania amazonensis. Toxicol In Vitro. 2020 Mar;63:104750. doi: 10.1016/j.tiv.2019.104750. Epub 2019 Dec 18. [PubMed:31862617 ]
Coelho VR, Prado LS, Rossato RR, Ferraz ABF, Vieira CG, de Souza LP, Pfluger P, Regner GG, Valle MTC, Leal MB, Dallegrave E, Correa DS, Picada JN, Pereira P: A 28-day Sub-acute Genotoxic and Behavioural Assessment of Garcinielliptone FC. Basic Clin Pharmacol Toxicol. 2018 Aug;123(2):207-212. doi: 10.1111/bcpt.13010. Epub 2018 May 23. [PubMed:29575551 ]
Won SJ, Yen CH, Lin TY, Jiang-Shieh YF, Lin CN, Chen JT, Su CL: Autophagy mediates cytotoxicity of human colorectal cancer cells treated with garcinielliptone FC. J Cell Physiol. 2018 Jan;233(1):497-505. doi: 10.1002/jcp.25910. Epub 2017 May 3. [PubMed:28294332 ]
da Silva Prado L, da Silva J, Garcia ALH, Boaretto FBM, Grivicich I, Conter LU, de Oliveira Salvi A, Reginatto FH, Vencato SB, de Barros Falcao Ferraz A, Picada JN: Evaluation of DNA Damage in HepG2 Cells and Mutagenicity of Garcinielliptone FC, A Bioactive Benzophenone. Basic Clin Pharmacol Toxicol. 2017 Jun;120(6):621-627. doi: 10.1111/bcpt.12753. Epub 2017 Mar 10. [PubMed:28054742 ]
LOTUS database [Link]

Showing NP-Card for (1r,5r,7s)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-7-[(2s)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,5-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione (NP0208199)

MOL for NP0208199 ((1r,5r,7s)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-7-[(2s)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,5-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione)

3D MOL for NP0208199 ((1r,5r,7s)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-7-[(2s)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,5-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione)

3D SDF for NP0208199 ((1r,5r,7s)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-7-[(2s)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,5-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione)

3D-SDF for NP0208199 ((1r,5r,7s)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-7-[(2s)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,5-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione)

PDB for NP0208199 ((1r,5r,7s)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-7-[(2s)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,5-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione)

3D PDB for NP0208199 ((1r,5r,7s)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-7-[(2s)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,5-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione)

SMILES for NP0208199 ((1r,5r,7s)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-7-[(2s)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,5-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione)

INCHI for NP0208199 ((1r,5r,7s)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-7-[(2s)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,5-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione)

Structure for NP0208199 ((1r,5r,7s)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-7-[(2s)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,5-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione)

3D Structure for NP0208199 ((1r,5r,7s)-1-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-7-[(2s)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-3,5-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione)