NP-MRD: Showing NP-Card for chrysoxanthone H (NP0332937)

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Record Information

Version

1.0

Created at

2024-05-02 07:42:46 UTC

Updated at

2024-05-02 08:06:20 UTC

NP-MRD ID

NP0332937

Secondary Accession Numbers

None

Natural Product Identification

Common Name

chrysoxanthone H

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01142310192D          

 46 51  0  0  1  0            999 V2000
    7.8592   -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
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315   -9.0750    0.0000 C   0  0  2  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  1  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
   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
   11.0526  -10.2412    0.0000 O   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
   10.0026   -6.6000    0.0000 O   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
    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
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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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    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  1  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
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    5.0013   -6.1875    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
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 41 44  2  0  0  0  0
 40 45  1  0  0  0  0
 30 45  1  0  0  0  0
 32 46  2  0  0  0  0
M  END


  Mrv2104 01142310192D          

 46 51  0  0  1  0            999 V2000
    7.8592   -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
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  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
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   12.1460   -8.6625    0.0000 C   0  0  2  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  2  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  1  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
   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
   11.0526  -10.2412    0.0000 O   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
   10.0026   -6.6000    0.0000 O   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
    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
    6.4302   -6.1875    0.0000 C   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
    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
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  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
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    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -6.1875    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 16 18  1  0  0  0  0
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 34 35  1  0  0  0  0
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 36 37  1  0  0  0  0
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 38 39  1  1  0  0  0
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 32 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332937

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@]12OC3=C(C(O)=C(C(C)=C3)C3=CC=C4O[C@]5([C@@H](O)[C@@H](C)CC(O)=C5C(=O)C4=C3O)C(=O)OC)C(=O)C1=C(O)CC[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C32H30O14/c1-11-10-17-21(27(39)22-14(33)6-8-18(35)31(22,46-17)29(41)43-3)25(37)19(11)13-5-7-16-20(24(13)36)26(38)23-15(34)9-12(2)28(40)32(23,45-16)30(42)44-4/h5,7,10,12,18,28,33-37,40H,6,8-9H2,1-4H3/t12-,18+,28-,31-,32+/m0/s1

> <INCHI_KEY>
OZRXTHHVZWYBLI-JBWXHTTJSA-N

> <FORMULA>
C32H30O14

> <MOLECULAR_WEIGHT>
638.578

> <EXACT_MASS>
638.163555646

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
63.163481517268806

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10a,10'a-dimethyl (5R,5'S,6'S,10aR,10'aR)-1,1',5,5',8,8'-hexahydroxy-3,6'-dimethyl-9,9'-dioxo-5H,5'H,6H,6'H,7H,7'H,9H,9'H,10aH,10'aH-[2,2'-bixanthene]-10a,10'a-dicarboxylate

> <JCHEM_LOGP>
2.3957321910000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.294859317470262

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.242702155342986

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4037989278622063

> <JCHEM_POLAR_SURFACE_AREA>
226.57999999999996

> <JCHEM_REFRACTIVITY>
157.66799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
10a,10'a-dimethyl (5R,5'S,6'S,10aR,10'aR)-1,1',5,5',8,8'-hexahydroxy-3,6'-dimethyl-9,9'-dioxo-5H,5'H,6H,6'H,7H,7'H-[2,2'-bixanthene]-10a,10'a-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-JAN-23         0                                  
HETATM    1  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      21.339 -12.320   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.339 -18.480   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.005 -17.710   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      18.672 -18.480   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      18.672 -20.020   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      20.632 -19.117   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      18.672 -16.940   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      18.672 -12.320   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.376  -9.373   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4   27                                                  
CONECT    4    3    5   25                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9   25                                                  
CONECT    9    8   10   24                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   10   19   23                                             
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19                                                            
CONECT   23   18    7                                                       
CONECT   24    9                                                            
CONECT   25    8    4   26                                                  
CONECT   26   25                                                            
CONECT   27    3   28   31                                                  
CONECT   28   27                                                            
CONECT   29    2   30                                                       
CONECT   30   29   31   45                                                  
CONECT   31   30   27   32                                                  
CONECT   32   31   33   46                                                  
CONECT   33   32   34   40                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   33   41   45                                             
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41                                                            
CONECT   45   40   30                                                       
CONECT   46   32                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₀O₁₄

Average Mass

638.5780 Da

Monoisotopic Mass

638.16356 Da

IUPAC Name

10a,10'a-dimethyl (5R,5'S,6'S,10aR,10'aR)-1,1',5,5',8,8'-hexahydroxy-3,6'-dimethyl-9,9'-dioxo-5H,5'H,6H,6'H,7H,7'H,9H,9'H,10aH,10'aH-[2,2'-bixanthene]-10a,10'a-dicarboxylate

Traditional Name

10a,10'a-dimethyl (5R,5'S,6'S,10aR,10'aR)-1,1',5,5',8,8'-hexahydroxy-3,6'-dimethyl-9,9'-dioxo-5H,5'H,6H,6'H,7H,7'H-[2,2'-bixanthene]-10a,10'a-dicarboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@]12OC3=C(C(O)=C(C(C)=C3)C3=CC=C4O[C@]5([C@@H](O)[C@@H](C)CC(O)=C5C(=O)C4=C3O)C(=O)OC)C(=O)C1=C(O)CC[C@H]2O

InChI Identifier

InChI=1S/C32H30O14/c1-11-10-17-21(27(39)22-14(33)6-8-18(35)31(22,46-17)29(41)43-3)25(37)19(11)13-5-7-16-20(24(13)36)26(38)23-15(34)9-12(2)28(40)32(23,45-16)30(42)44-4/h5,7,10,12,18,28,33-37,40H,6,8-9H2,1-4H3/t12-,18+,28-,31-,32+/m0/s1

InChI Key

OZRXTHHVZWYBLI-JBWXHTTJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	1994762426@qq.com	Nanjing University of Chinese Medicine	Jing Guan	2024-05-02	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
chrysogenum		Not Available

Chemical Taxonomy

Classification

Not classified

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	2.4	ChemAxon
pKa (Strongest Acidic)	7.24	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	226.58 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	157.67 m³·mol⁻¹	ChemAxon
Polarizability	63.16 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

Not Available

References

General References

Guan J, Zhang PP, Wang XH, Guo YT, Zhang ZJ, Li P, Lin LP: Structure-Guided Discovery of Diverse Cytotoxic Dimeric Xanthones/Chromanones from Penicillium chrysogenum C-7-2-1 and Their Interconversion Properties. J Nat Prod. 2024 Feb 23;87(2):238-251. doi: 10.1021/acs.jnatprod.3c00907. Epub 2024 Feb 14. [PubMed:38354306 ]

Showing NP-Card for chrysoxanthone H (NP0332937)

MOL for NP0332937 (chrysoxanthone H)

3D MOL for NP0332937 (chrysoxanthone H)

3D SDF for NP0332937 (chrysoxanthone H)

3D-SDF for NP0332937 (chrysoxanthone H)

PDB for NP0332937 (chrysoxanthone H)

3D PDB for NP0332937 (chrysoxanthone H)

SMILES for NP0332937 (chrysoxanthone H)

INCHI for NP0332937 (chrysoxanthone H)

Structure for NP0332937 (chrysoxanthone H)

3D Structure for NP0332937 (chrysoxanthone H)