NP-MRD: Showing NP-Card for 12-hexanoyl-10a,13-dihydroxy-6-isopropyl-2,2,4,4,8,8,10,10-octamethyl-14-(2-methylpropyl)-6a,14-dihydro-6h-5,11-dioxapentaphene-1,3,7,9-tetrone (NP0295496)

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Record Information

Version

2.0

Created at

2022-09-10 04:29:38 UTC

Updated at

2022-09-10 04:29:38 UTC

NP-MRD ID

NP0295496

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-hexanoyl-10a,13-dihydroxy-6-isopropyl-2,2,4,4,8,8,10,10-octamethyl-14-(2-methylpropyl)-6a,14-dihydro-6h-5,11-dioxapentaphene-1,3,7,9-tetrone

Description

12-Hexanoyl-10a,13-dihydroxy-2,2,4,4,8,8,10,10-octamethyl-14-(2-methylpropyl)-6-(propan-2-yl)-1,2,3,4,6,6a,7,8,9,10,10a,14-dodecahydro-5,11-dioxapentaphene-1,3,7,9-tetrone belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. 12-hexanoyl-10a,13-dihydroxy-6-isopropyl-2,2,4,4,8,8,10,10-octamethyl-14-(2-methylpropyl)-6a,14-dihydro-6h-5,11-dioxapentaphene-1,3,7,9-tetrone is found in Corymbia scabrida. 12-Hexanoyl-10a,13-dihydroxy-2,2,4,4,8,8,10,10-octamethyl-14-(2-methylpropyl)-6-(propan-2-yl)-1,2,3,4,6,6a,7,8,9,10,10a,14-dodecahydro-5,11-dioxapentaphene-1,3,7,9-tetrone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241509232D          

 50 54  0  0  0  0            999 V2000
   -0.9355    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1270    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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  6  8  1  0  0  0  0
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 39 40  1  0  0  0  0
  8 40  1  0  0  0  0
 21 40  2  0  0  0  0
 18 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 17 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END

     RDKit          3D

106110  0  0  0  0  0  0  0  0999 V2000
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 29 77  1  6
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 28 76  1  0
M  END


  Mrv1533004241509232D          

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    1.1270    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3952   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1215   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1215    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8306    1.4625    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
  8 40  1  0  0  0  0
 21 40  2  0  0  0  0
 18 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 17 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0295496

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(=O)C1=C(O)C2=C(OC3=C(C2CC(C)C)C(=O)C(C)(C)C(=O)C3(C)C)C2=C1OC1(O)C(C2C(C)C)C(=O)C(C)(C)C(=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H56O9/c1-14-15-16-17-22(42)26-29(43)24-21(18-19(2)3)25-32(44)37(6,7)35(46)39(10,11)34(25)49-30(24)27-23(20(4)5)28-33(45)38(8,9)36(47)40(12,13)41(28,48)50-31(26)27/h19-21,23,28,43,48H,14-18H2,1-13H3

> <INCHI_KEY>
LLXUVPHCMSRQLV-UHFFFAOYSA-N

> <FORMULA>
C41H56O9

> <MOLECULAR_WEIGHT>
692.89

> <EXACT_MASS>
692.392433383

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
76.77772056085895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-hexanoyl-10a,13-dihydroxy-2,2,4,4,8,8,10,10-octamethyl-14-(2-methylpropyl)-6-(propan-2-yl)-1,2,3,4,6,6a,7,8,9,10,10a,14-dodecahydro-5,11-dioxapentaphene-1,3,7,9-tetrone

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
10.833868208000002

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.938322889309811

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.336903673322777

> <JCHEM_PKA_STRONGEST_BASIC>
-4.583386928170229

> <JCHEM_POLAR_SURFACE_AREA>
144.27

> <JCHEM_REFRACTIVITY>
191.47800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-hexanoyl-10a,13-dihydroxy-6-isopropyl-2,2,4,4,8,8,10,10-octamethyl-14-(2-methylpropyl)-6a,14-dihydro-6H-5,11-dioxapentaphene-1,3,7,9-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -1.746   8.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.206   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.564   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.104   7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.874   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414   6.105   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.184   7.438   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.184   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.724   4.771   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.494   6.105   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.804   4.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.344   4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.114   6.105   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.114   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.494   0.770   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.874  -1.897   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.883   2.630   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.831   3.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.334   3.437   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.874   3.437   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.357  -1.090   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.071  -2.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.114  -1.897   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.293  -0.220   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.293   1.760   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      12.751   2.730   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   40                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   20                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   49                                                  
CONECT   18   17   19   41                                                  
CONECT   19   18   20                                                       
CONECT   20   19   11   21                                                  
CONECT   21   20   22   40                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22   27   37                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   26   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39    8   21                                                  
CONECT   41   18   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46   17   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₆O₉

Average Mass

692.8900 Da

Monoisotopic Mass

692.39243 Da

IUPAC Name

12-hexanoyl-10a,13-dihydroxy-2,2,4,4,8,8,10,10-octamethyl-14-(2-methylpropyl)-6-(propan-2-yl)-1,2,3,4,6,6a,7,8,9,10,10a,14-dodecahydro-5,11-dioxapentaphene-1,3,7,9-tetrone

Traditional Name

12-hexanoyl-10a,13-dihydroxy-6-isopropyl-2,2,4,4,8,8,10,10-octamethyl-14-(2-methylpropyl)-6a,14-dihydro-6H-5,11-dioxapentaphene-1,3,7,9-tetrone

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)C1=C(O)C2=C(OC3=C(C2CC(C)C)C(=O)C(C)(C)C(=O)C3(C)C)C2=C1OC1(O)C(C2C(C)C)C(=O)C(C)(C)C(=O)C1(C)C

InChI Identifier

InChI=1S/C41H56O9/c1-14-15-16-17-22(42)26-29(43)24-21(18-19(2)3)25-32(44)37(6,7)35(46)39(10,11)34(25)49-30(24)27-23(20(4)5)28-33(45)38(8,9)36(47)40(12,13)41(28,48)50-31(26)27/h19-21,23,28,43,48H,14-18H2,1-13H3

InChI Key

LLXUVPHCMSRQLV-UHFFFAOYSA-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 scabrida	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Pyranochromene
Butyrophenone
Aryl alkyl ketone
Aryl ketone
Cyclohexenone
Benzenoid
Cyclic alcohol
Vinylogous ester
Vinylogous acid
Hemiacetal
Ketone
Cyclic ketone
Oxacycle
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
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	5.44	ALOGPS
logP	10.83	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	8.34	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	144.27 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	191.48 m³·mol⁻¹	ChemAxon
Polarizability	76.78 Å³	ChemAxon
Number of Rings	5	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12-hexanoyl-10a,13-dihydroxy-6-isopropyl-2,2,4,4,8,8,10,10-octamethyl-14-(2-methylpropyl)-6a,14-dihydro-6h-5,11-dioxapentaphene-1,3,7,9-tetrone (NP0295496)

MOL for NP0295496 (12-hexanoyl-10a,13-dihydroxy-6-isopropyl-2,2,4,4,8,8,10,10-octamethyl-14-(2-methylpropyl)-6a,14-dihydro-6h-5,11-dioxapentaphene-1,3,7,9-tetrone)

3D MOL for NP0295496 (12-hexanoyl-10a,13-dihydroxy-6-isopropyl-2,2,4,4,8,8,10,10-octamethyl-14-(2-methylpropyl)-6a,14-dihydro-6h-5,11-dioxapentaphene-1,3,7,9-tetrone)

3D SDF for NP0295496 (12-hexanoyl-10a,13-dihydroxy-6-isopropyl-2,2,4,4,8,8,10,10-octamethyl-14-(2-methylpropyl)-6a,14-dihydro-6h-5,11-dioxapentaphene-1,3,7,9-tetrone)

3D-SDF for NP0295496 (12-hexanoyl-10a,13-dihydroxy-6-isopropyl-2,2,4,4,8,8,10,10-octamethyl-14-(2-methylpropyl)-6a,14-dihydro-6h-5,11-dioxapentaphene-1,3,7,9-tetrone)

PDB for NP0295496 (12-hexanoyl-10a,13-dihydroxy-6-isopropyl-2,2,4,4,8,8,10,10-octamethyl-14-(2-methylpropyl)-6a,14-dihydro-6h-5,11-dioxapentaphene-1,3,7,9-tetrone)

3D PDB for NP0295496 (12-hexanoyl-10a,13-dihydroxy-6-isopropyl-2,2,4,4,8,8,10,10-octamethyl-14-(2-methylpropyl)-6a,14-dihydro-6h-5,11-dioxapentaphene-1,3,7,9-tetrone)

SMILES for NP0295496 (12-hexanoyl-10a,13-dihydroxy-6-isopropyl-2,2,4,4,8,8,10,10-octamethyl-14-(2-methylpropyl)-6a,14-dihydro-6h-5,11-dioxapentaphene-1,3,7,9-tetrone)

INCHI for NP0295496 (12-hexanoyl-10a,13-dihydroxy-6-isopropyl-2,2,4,4,8,8,10,10-octamethyl-14-(2-methylpropyl)-6a,14-dihydro-6h-5,11-dioxapentaphene-1,3,7,9-tetrone)

Structure for NP0295496 (12-hexanoyl-10a,13-dihydroxy-6-isopropyl-2,2,4,4,8,8,10,10-octamethyl-14-(2-methylpropyl)-6a,14-dihydro-6h-5,11-dioxapentaphene-1,3,7,9-tetrone)

3D Structure for NP0295496 (12-hexanoyl-10a,13-dihydroxy-6-isopropyl-2,2,4,4,8,8,10,10-octamethyl-14-(2-methylpropyl)-6a,14-dihydro-6h-5,11-dioxapentaphene-1,3,7,9-tetrone)