NP-MRD: Showing NP-Card for 10a,10'a-dimethyl (5r,5's,6r,6's,8r,8's,8as,8'ar,10ar,10'as)-1,1',5,5',8,8',8a,8'a-octahydroxy-6,6'-dimethyl-9,9'-dioxo-5h,5'h,6h,6'h,7h,7'h,8h,8'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate (NP0268641)

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Record Information

Version

2.0

Created at

2022-09-08 13:49:56 UTC

Updated at

2022-09-08 13:49:56 UTC

NP-MRD ID

NP0268641

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10a,10'a-dimethyl (5r,5's,6r,6's,8r,8's,8as,8'ar,10ar,10'as)-1,1',5,5',8,8',8a,8'a-octahydroxy-6,6'-dimethyl-9,9'-dioxo-5h,5'h,6h,6'h,7h,7'h,8h,8'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate

Description

10A,10'a-dimethyl (5R,5'S,6R,6'S,8R,8'S,8aS,8'aR,10aR,10'aS)-1,1',5,5',8,8',8a,8'a-octahydroxy-6,6'-dimethyl-9,9'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,8aH,8'aH,9H,9'H,10aH,10'aH-[2,2'-bixanthene]-10a,10'a-dicarboxylate belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. 10a,10'a-dimethyl (5r,5's,6r,6's,8r,8's,8as,8'ar,10ar,10'as)-1,1',5,5',8,8',8a,8'a-octahydroxy-6,6'-dimethyl-9,9'-dioxo-5h,5'h,6h,6'h,7h,7'h,8h,8'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate is found in Claviceps purpurea. Based on a literature review very few articles have been published on 10a,10'a-dimethyl (5R,5'S,6R,6'S,8R,8'S,8aS,8'aR,10aR,10'aS)-1,1',5,5',8,8',8a,8'a-octahydroxy-6,6'-dimethyl-9,9'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,8aH,8'aH,9H,9'H,10aH,10'aH-[2,2'-bixanthene]-10a,10'a-dicarboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082215492D          

 48 53  0  0  1  0            999 V2000
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0874   -5.5201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 40 41  1  6  0  0  0
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  5 47  1  0  0  0  0
 47 48  1  6  0  0  0
M  END

     RDKit          3D

 82 87  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309082215492D          

 48 53  0  0  1  0            999 V2000
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0526  -10.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0874   -5.5201    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  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  1  0  0  0  0
 14 34  1  0  0  0  0
 10 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
  7 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
  5 47  1  0  0  0  0
 47 48  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0268641

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]12OC3=CC=C(C(O)=C3C(=O)[C@]1(O)[C@H](O)C[C@@H](C)[C@H]2O)C1=CC=C2O[C@]3([C@@H](O)[C@@H](C)C[C@H](O)[C@]3(O)C(=O)C2=C1O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C32H34O16/c1-11-9-17(33)29(43)25(39)19-15(47-31(29,23(11)37)27(41)45-3)7-5-13(21(19)35)14-6-8-16-20(22(14)36)26(40)30(44)18(34)10-12(2)24(38)32(30,48-16)28(42)46-4/h5-8,11-12,17-18,23-24,33-38,43-44H,9-10H2,1-4H3/t11-,12+,17-,18+,23-,24+,29-,30+,31+,32-

> <INCHI_KEY>
MYMKJFHZZZNEBS-OKFPGENFSA-N

> <FORMULA>
C32H34O16

> <MOLECULAR_WEIGHT>
674.608

> <EXACT_MASS>
674.184685015

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
65.88788715828657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10a,10'a-dimethyl (5R,5'S,6R,6'S,8R,8'S,8aS,8'aR,10aR,10'aS)-1,1',5,5',8,8',8a,8'a-octahydroxy-6,6'-dimethyl-9,9'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,8aH,8'aH,9H,9'H,10aH,10'aH-[2,2'-bixanthene]-10a,10'a-dicarboxylate

> <JCHEM_LOGP>
0.5553594846666696

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.666466485298168

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8323120977824985

> <JCHEM_PKA_STRONGEST_BASIC>
-3.373721628854108

> <JCHEM_POLAR_SURFACE_AREA>
267.03999999999996

> <JCHEM_REFRACTIVITY>
156.77700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
10a,10'a-dimethyl (5R,5'S,6R,6'S,8R,8'S,8aS,8'aR,10aR,10'aS)-1,1',5,5',8,8',8a,8'a-octahydroxy-6,6'-dimethyl-9,9'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H-[2,2'-bixanthene]-10a,10'a-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.672 -12.320   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      20.005 -13.090   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      21.339 -12.320   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      21.339 -18.480   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.005 -17.710   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      20.632 -19.117   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      18.672 -18.480   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      18.672 -20.020   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      18.672 -16.940   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.002 -15.400   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.763 -10.304   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   40   47                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   37                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   35                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   34                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   29                                             
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   20   30   34                                             
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34   29   14                                                       
CONECT   35   10   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35    7   38                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    5   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45    5   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
10a,10'a-Dimethyl (5R,5's,6R,6's,8R,8's,8as,8'ar,10ar,10'as)-1,1',5,5',8,8',8a,8'a-octahydroxy-6,6'-dimethyl-9,9'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,8ah,8'ah,9H,9'H,10ah,10'ah-[2,2'-bixanthene]-10a,10'a-dicarboxylic acid	Generator

Chemical Formula

C₃₂H₃₄O₁₆

Average Mass

674.6080 Da

Monoisotopic Mass

674.18469 Da

IUPAC Name

10a,10'a-dimethyl (5R,5'S,6R,6'S,8R,8'S,8aS,8'aR,10aR,10'aS)-1,1',5,5',8,8',8a,8'a-octahydroxy-6,6'-dimethyl-9,9'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,8aH,8'aH,9H,9'H,10aH,10'aH-[2,2'-bixanthene]-10a,10'a-dicarboxylate

Traditional Name

10a,10'a-dimethyl (5R,5'S,6R,6'S,8R,8'S,8aS,8'aR,10aR,10'aS)-1,1',5,5',8,8',8a,8'a-octahydroxy-6,6'-dimethyl-9,9'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H-[2,2'-bixanthene]-10a,10'a-dicarboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]12OC3=CC=C(C(O)=C3C(=O)[C@]1(O)[C@H](O)C[C@@H](C)[C@H]2O)C1=CC=C2O[C@]3([C@@H](O)[C@@H](C)C[C@H](O)[C@]3(O)C(=O)C2=C1O)C(=O)OC

InChI Identifier

InChI=1S/C32H34O16/c1-11-9-17(33)29(43)25(39)19-15(47-31(29,23(11)37)27(41)45-3)7-5-13(21(19)35)14-6-8-16-20(22(14)36)26(40)30(44)18(34)10-12(2)24(38)32(30,48-16)28(42)46-4/h5-8,11-12,17-18,23-24,33-38,43-44H,9-10H2,1-4H3/t11-,12+,17-,18+,23-,24+,29-,30+,31+,32-

InChI Key

MYMKJFHZZZNEBS-OKFPGENFSA-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
Claviceps purpurea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Chromone
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Beta-hydroxy acid
Alkyl aryl ether
Benzenoid
Hydroxy acid
Dicarboxylic acid or derivatives
Vinylogous acid
Methyl ester
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Polyol
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	0.56	ChemAxon
pKa (Strongest Acidic)	7.83	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	267.04 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	156.78 m³·mol⁻¹	ChemAxon
Polarizability	65.89 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163195262

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10a,10'a-dimethyl (5r,5's,6r,6's,8r,8's,8as,8'ar,10ar,10'as)-1,1',5,5',8,8',8a,8'a-octahydroxy-6,6'-dimethyl-9,9'-dioxo-5h,5'h,6h,6'h,7h,7'h,8h,8'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate (NP0268641)

MOL for NP0268641 (10a,10'a-dimethyl (5r,5's,6r,6's,8r,8's,8as,8'ar,10ar,10'as)-1,1',5,5',8,8',8a,8'a-octahydroxy-6,6'-dimethyl-9,9'-dioxo-5h,5'h,6h,6'h,7h,7'h,8h,8'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate)

3D MOL for NP0268641 (10a,10'a-dimethyl (5r,5's,6r,6's,8r,8's,8as,8'ar,10ar,10'as)-1,1',5,5',8,8',8a,8'a-octahydroxy-6,6'-dimethyl-9,9'-dioxo-5h,5'h,6h,6'h,7h,7'h,8h,8'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate)

3D SDF for NP0268641 (10a,10'a-dimethyl (5r,5's,6r,6's,8r,8's,8as,8'ar,10ar,10'as)-1,1',5,5',8,8',8a,8'a-octahydroxy-6,6'-dimethyl-9,9'-dioxo-5h,5'h,6h,6'h,7h,7'h,8h,8'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate)

3D-SDF for NP0268641 (10a,10'a-dimethyl (5r,5's,6r,6's,8r,8's,8as,8'ar,10ar,10'as)-1,1',5,5',8,8',8a,8'a-octahydroxy-6,6'-dimethyl-9,9'-dioxo-5h,5'h,6h,6'h,7h,7'h,8h,8'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate)

PDB for NP0268641 (10a,10'a-dimethyl (5r,5's,6r,6's,8r,8's,8as,8'ar,10ar,10'as)-1,1',5,5',8,8',8a,8'a-octahydroxy-6,6'-dimethyl-9,9'-dioxo-5h,5'h,6h,6'h,7h,7'h,8h,8'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate)

3D PDB for NP0268641 (10a,10'a-dimethyl (5r,5's,6r,6's,8r,8's,8as,8'ar,10ar,10'as)-1,1',5,5',8,8',8a,8'a-octahydroxy-6,6'-dimethyl-9,9'-dioxo-5h,5'h,6h,6'h,7h,7'h,8h,8'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate)

SMILES for NP0268641 (10a,10'a-dimethyl (5r,5's,6r,6's,8r,8's,8as,8'ar,10ar,10'as)-1,1',5,5',8,8',8a,8'a-octahydroxy-6,6'-dimethyl-9,9'-dioxo-5h,5'h,6h,6'h,7h,7'h,8h,8'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate)

INCHI for NP0268641 (10a,10'a-dimethyl (5r,5's,6r,6's,8r,8's,8as,8'ar,10ar,10'as)-1,1',5,5',8,8',8a,8'a-octahydroxy-6,6'-dimethyl-9,9'-dioxo-5h,5'h,6h,6'h,7h,7'h,8h,8'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate)

Structure for NP0268641 (10a,10'a-dimethyl (5r,5's,6r,6's,8r,8's,8as,8'ar,10ar,10'as)-1,1',5,5',8,8',8a,8'a-octahydroxy-6,6'-dimethyl-9,9'-dioxo-5h,5'h,6h,6'h,7h,7'h,8h,8'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate)

3D Structure for NP0268641 (10a,10'a-dimethyl (5r,5's,6r,6's,8r,8's,8as,8'ar,10ar,10'as)-1,1',5,5',8,8',8a,8'a-octahydroxy-6,6'-dimethyl-9,9'-dioxo-5h,5'h,6h,6'h,7h,7'h,8h,8'h-[2,2'-bixanthene]-10a,10'a-dicarboxylate)