NP-MRD: Showing NP-Card for Gambogic acid (NP0137011)

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Record Information

Version

2.0

Created at

2022-05-30 16:38:56 UTC

Updated at

2022-05-30 16:38:56 UTC

NP-MRD ID

NP0137011

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gambogic acid

Description

Gambogic acid, also known as gambogate or b-guttiferin, belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. Gambogic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Gambogic acid is a xanthonoid that is derived from the brownish or orange resin from Garcinia hanburyi. Outside of the human body, gambogic acid has been detected, but not quantified in, fruits and herbs and spices. This could make gambogic acid a potential biomarker for the consumption of these foods. At the highest level of 120 mg/kg the primary toxic target organs were the liver and kidneys. For the same length of exposure, the higher the concentration of gambogic acid that was administered, the greater the effect on inhibiting cell growth. Gambogic acid is found in Garcinia hanburyi. The ratio of relative tumor volume (RTV) for the treated group of mice to the control group indicates the gambogic acid was having an impact on tumor size while having no adverse effects on body weight or mortality.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241215292D          

 46 51  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv0541 02241215292D          

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    0.3161   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118    0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118   -1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666   -1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986    1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986    2.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132    2.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161    2.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161   -2.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -2.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932    0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000   -0.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6853   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6853   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721    0.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287    2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3541    2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251    0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519    1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373    2.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225    1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078    1.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225    0.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 29  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 39  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  2  0  0  0  0
 18 35  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 32  2  0  0  0  0
 31 39  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0137011

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC1(C)OC2=C(C=C1)C(O)=C1C(=O)C3=CC4CC5C(C)(C)OC(C\C=C(\C)C(O)=O)(C4=O)C35OC1=C2CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-

> <INCHI_KEY>
GEZHEQNLKAOMCA-XKZIYDEJSA-N

> <FORMULA>
C38H44O8

> <MOLECULAR_WEIGHT>
628.7512

> <EXACT_MASS>
628.303618384

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
68.09938568736706

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
7.783757148666668

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.776651867350122

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.756826432766361

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9992999746434004

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
179.16160000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.741  -0.768   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.741  -2.308   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.590  -3.077   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.919  -2.308   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.919  -0.768   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.590  -0.001   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.075   0.001   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.410  -0.768   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.410  -2.308   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.075  -3.077   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.250  -3.077   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.579  -2.308   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.579  -0.768   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.250  -0.001   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.911  -3.077   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.240  -2.308   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.240  -0.768   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.911  -0.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.590   1.538   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.744   2.308   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.744   3.847   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.078   4.617   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.590   4.617   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.744   0.001   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.078  -0.768   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.412   0.001   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.744  -1.538   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.590  -4.617   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.250  -4.617   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.574   0.001   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.080  -1.435   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.746  -0.768   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.080   0.001   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.746  -2.308   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.921   1.702   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.358   2.613   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.960   4.101   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.128   3.947   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.567   0.822   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.577   0.768   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.577   2.308   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.243   3.077   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.243   4.617   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.909   2.308   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.575   3.077   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.909   0.768   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3   10                                                  
CONECT    3    2    4   28                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6   14                                                  
CONECT    6    1    5   19                                                  
CONECT    7    1    8                                                       
CONECT    8    7    9   24   27                                             
CONECT    9    8   10                                                       
CONECT   10    2    9                                                       
CONECT   11    4   12   29                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14   18   39                                             
CONECT   14    5   13                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17   31                                                  
CONECT   17   16   18   30                                                  
CONECT   18   13   17   35   40                                             
CONECT   19    6   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    8   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   32                                                       
CONECT   27    8                                                            
CONECT   28    3                                                            
CONECT   29   11                                                            
CONECT   30   17                                                            
CONECT   31   16   39                                                       
CONECT   32   26   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   18   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   13   31   36                                                  
CONECT   40   18   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Value	Source
Gambogate	Generator
a-Gambogic acid	HMDB
b-Guttiferin	HMDB
b-Guttilactone	HMDB
Guttatic acid	HMDB
Guttic acid	HMDB
Gamboge acid	HMDB
Gambogoic acid	HMDB
(2Z)-4-[12-Hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoate	Generator
Gambogic acid	MeSH

Chemical Formula

C₃₈H₄₄O₈

Average Mass

628.7512 Da

Monoisotopic Mass

628.30362 Da

IUPAC Name

(2Z)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC1(C)OC2=C(C=C1)C(O)=C1C(=O)C3=CC4CC5C(C)(C)OC(C\C=C(\C)C(O)=O)(C4=O)C35OC1=C2CC=C(C)C

InChI Identifier

InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-

InChI Key

GEZHEQNLKAOMCA-XKZIYDEJSA-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 hanburyi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranoxanthones

Alternative Parents

Substituents

Pyranoxanthone
Pyranochromene
Chromone
Aromatic monoterpenoid
Monoterpenoid
Aryl ketone
Alkyl aryl ether
Cyclohexenone
Oxepane
Benzenoid
Vinylogous acid
Tetrahydrofuran
Ketone
Monocarboxylic acid or derivatives
Oxacycle
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
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	5.57	ALOGPS
logP	7.78	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	3.76	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	179.16 m³·mol⁻¹	ChemAxon
Polarizability	68.1 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon