NP-MRD: Showing NP-Card for butyraxanthone A (NP0034412)

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Record Information

Version

2.0

Created at

2021-06-20 18:08:58 UTC

Updated at

2021-06-30 00:04:46 UTC

NP-MRD ID

NP0034412

Secondary Accession Numbers

None

Natural Product Identification

Common Name

butyraxanthone A

Provided By

JEOL Database JEOL Logo

Description

BUTYRAXANTHONE A belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. butyraxanthone A is found in Pentadesma butyracea. butyraxanthone A was first documented in 2009 (Zelefack, F., et al.). Based on a literature review very few articles have been published on BUTYRAXANTHONE A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120083D          

 69 71  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202120083D          

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    4.0342    4.1165   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0020    0.1925   -1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8185    0.6892   -5.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7449    3.6630   -0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0585   -2.2485   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0034412

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C(=O)C3=C(O2)C([H])=C(O[H])C(=C3O[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(=C1OC([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O6/c1-16(2)8-7-9-18(5)11-13-19-21(30)14-24-26(27(19)32)28(33)25-20(12-10-17(3)4)29(34-6)22(31)15-23(25)35-24/h8,10-11,14-15,30-32H,7,9,12-13H2,1-6H3/b18-11+

> <INCHI_KEY>
ABFFWBKBJIQSFF-WOJGMQOQSA-N

> <FORMULA>
C29H34O6

> <MOLECULAR_WEIGHT>
478.585

> <EXACT_MASS>
478.235538815

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
53.81515935829657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

> <ALOGPS_LOGP>
5.80

> <JCHEM_LOGP>
7.658121263333332

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.943402250445993

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.236239775675964

> <JCHEM_PKA_STRONGEST_BASIC>
-3.738117402974679

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
141.5104

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-en-1-yl)xanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 35 69  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.546   0.397   0.458  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.740  -0.400   1.335  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.416  -0.056   1.195  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.919   0.950   2.029  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.722   1.551   2.956  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.596   1.340   1.957  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.746   0.702   1.053  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.447   1.151   1.076  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.487   0.488   0.327  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.810   0.894   0.484  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.819   0.282  -0.259  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.081   0.766  -0.062  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.544  -0.762  -1.155  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.649  -1.466  -1.916  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.150  -0.645  -3.075  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.416  -0.262  -3.341  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.625  -0.660  -2.538  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.703   0.622  -4.545  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.163   2.044  -4.183  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.116   2.819  -3.425  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.210   3.383  -2.205  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.425   3.359  -1.319  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.034   4.117  -1.611  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.201  -1.144  -1.314  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.920  -2.139  -2.218  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.179  -0.524  -0.571  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.232  -0.907  -0.720  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.531  -1.667  -1.634  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.221  -0.325   0.220  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.573  -0.745   0.300  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.113  -1.950  -0.450  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.774  -3.243   0.249  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.234  -4.361  -0.275  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.875  -4.557  -1.722  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.941  -5.553   0.599  0.00  0.00           C+0
HETATM   36  H   UNK     0      -6.540   1.448   0.768  0.00  0.00           H+0
HETATM   37  H   UNK     0      -7.574   0.030   0.526  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.221   0.309  -0.584  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.540   1.019   2.987  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.222   2.123   2.611  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.060   1.694   1.176  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.573   0.676  -0.899  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.441  -1.713  -1.202  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.306  -2.432  -2.302  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.358  -0.322  -3.753  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.427  -1.474  -1.837  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.422  -1.009  -3.203  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.002   0.193  -1.965  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.819   0.689  -5.192  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.478   0.142  -5.157  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.368   2.587  -5.114  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.116   1.997  -3.649  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.173   2.920  -3.964  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.752   4.381  -1.103  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.188   2.867  -0.369  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.275   2.831  -1.754  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.294   5.165  -1.432  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.157   4.097  -2.266  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.745   3.663  -0.657  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.059  -2.248  -2.256  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.207  -1.899  -0.508  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.804  -1.913  -1.496  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.013  -3.243   1.313  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.223  -3.749  -2.370  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.789  -4.637  -1.833  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.329  -5.480  -2.099  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.874  -5.798   0.559  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.201  -5.375   1.648  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.511  -6.423   0.258  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3                                                       
CONECT    3   30    4    2                                                  
CONECT    4    5    6    3                                                  
CONECT    5    4   39                                                       
CONECT    6    4    7   40                                                  
CONECT    7    8   29    6                                                  
CONECT    8    7    9                                                       
CONECT    9    8   26   10                                                  
CONECT   10    9   11   41                                                  
CONECT   11   12   10   13                                                  
CONECT   12   11   42                                                       
CONECT   13   14   11   24                                                  
CONECT   14   13   15   43   44                                             
CONECT   15   14   16   45                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   46   47   48                                             
CONECT   18   16   19   49   50                                             
CONECT   19   18   20   51   52                                             
CONECT   20   19   21   53                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   54   55   56                                             
CONECT   23   21   57   58   59                                             
CONECT   24   25   13   26                                                  
CONECT   25   24   60                                                       
CONECT   26   27    9   24                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   30    7   27                                                  
CONECT   30   29    3   31                                                  
CONECT   31   30   32   61   62                                             
CONECT   32   31   33   63                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   64   65   66                                             
CONECT   35   33   67   68   69                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41   10                                                            
CONECT   42   12                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   17                                                            
CONECT   47   17                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   25                                                            
CONECT   61   31                                                            
CONECT   62   31                                                            
CONECT   63   32                                                            
CONECT   64   34                                                            
CONECT   65   34                                                            
CONECT   66   34                                                            
CONECT   67   35                                                            
CONECT   68   35                                                            
CONECT   69   35                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  142    0
END

RDKit          3D

69 71  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₉H₃₄O₆

Average Mass

478.5850 Da

Monoisotopic Mass

478.23554 Da

IUPAC Name

2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

Traditional Name

2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-en-1-yl)xanthen-9-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C(=O)C3=C(O2)C([H])=C(O[H])C(=C3O[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(=C1OC([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H34O6/c1-16(2)8-7-9-18(5)11-13-19-21(30)14-24-26(27(19)32)28(33)25-20(12-10-17(3)4)29(34-6)22(31)15-23(25)35-24/h8,10-11,14-15,30-32H,7,9,12-13H2,1-6H3/b18-11+

InChI Key

ABFFWBKBJIQSFF-WOJGMQOQSA-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
Pentadesma butyracea	JEOL database	Zelefack, F., et al, J. Nat. Prod. 72, 954 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

8-prenylated xanthones

Alternative Parents

Substituents

8-prenylated xanthone
2-prenylated xanthone
Chromone
Aromatic monoterpenoid
Monoterpenoid
Anisole
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Oxacycle
Ether
Polyol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	5.8	ALOGPS
logP	7.66	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	7.24	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	141.51 m³·mol⁻¹	ChemAxon
Polarizability	53.82 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	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

24618345

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44138727

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zelefack, F., et al. (2009). Zelefack, F., et al, J. Nat. Prod. 72, 954 (2009). J. Nat. Prod..

Showing NP-Card for butyraxanthone A (NP0034412)

MOL for NP0034412 (butyraxanthone A)

3D MOL for NP0034412 (butyraxanthone A)

3D SDF for NP0034412 (butyraxanthone A)

3D-SDF for NP0034412 (butyraxanthone A)

PDB for NP0034412 (butyraxanthone A)

3D PDB for NP0034412 (butyraxanthone A)

SMILES for NP0034412 (butyraxanthone A)

INCHI for NP0034412 (butyraxanthone A)

Structure for NP0034412 (butyraxanthone A)

3D Structure for NP0034412 (butyraxanthone A)