NP-MRD: Showing NP-Card for (+)-1,1'-bislunatin (NP0006276)

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Record Information

Version

2.0

Created at

2020-12-09 03:18:43 UTC

Updated at

2021-07-15 16:54:20 UTC

NP-MRD ID

NP0006276

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-1,1'-bislunatin

Provided By

NPAtlas

Description

(+)-1,1'-bislunatin is found in Diaporthe sp. (+)-1,1'-bislunatin was first documented in 2006 (PMID: 16595971). Based on a literature review very few articles have been published on 2,2',4,4',5,5'-hexahydroxy-7,7'-dimethoxy-9H,9'H,10H,10'H-[1,1'-bianthracene]-9,9',10,10'-tetrone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242121113D          

 60 65  0  0  0  0            999 V2000
    5.3342   -1.2936   -4.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036   -1.5521   -3.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   -0.7297   -2.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9270    0.3471   -2.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6053    2.2323   -1.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506    0.8894   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4367    1.4102    1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9885   -0.5978   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8328   -0.7055   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1341   -3.0348   -0.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140    1.7130    0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2226    2.6952    1.0457 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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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
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M  END

     RDKit          3D

 60 65  0  0  0  0  0  0  0  0999 V2000
    5.3342   -1.2936   -4.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036   -1.5521   -3.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   -0.7297   -2.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6053    2.2323   -1.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506    0.8894   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -0.2073   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242121113D          

 60 65  0  0  0  0            999 V2000
    5.3342   -1.2936   -4.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036   -1.5521   -3.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9270    0.3471   -2.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7506    0.8894   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -0.2073   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259   -1.0005   -1.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736   -0.4960    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4367    1.4102    1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9476    3.2483    3.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2859    0.6986   -1.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9885   -0.5978   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8347   -1.6230   -1.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328   -0.7055   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -2.0008    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341   -3.0348   -0.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140    1.7130    0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2226    2.6952    1.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3291   -1.6606   -4.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7231    2.4748   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2012    4.1802   -2.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8650    2.6911   -2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7759   -2.5473   -1.1786 H   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
  4  5  1  0  0  0  0
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  9  3  1  0  0  0  0
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 34 57  1  0  0  0  0
 34 58  1  0  0  0  0
 35 59  1  0  0  0  0
 37 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006276

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C(C2=C1C(=O)C1=C(O[H])C([H])=C(OC([H])([H])[H])C([H])=C1C2=O)C1=C(O[H])C([H])=C(O[H])C2=C1C(=O)C1=C([H])C(OC([H])([H])[H])=C([H])C(O[H])=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H18O12/c1-41-9-3-11-19(13(31)5-9)29(39)23-17(35)7-15(33)21(25(23)27(11)37)22-16(34)8-18(36)24-26(22)28(38)12-4-10(42-2)6-14(32)20(12)30(24)40/h3-8,31-36H,1-2H3

> <INCHI_KEY>
AUKXOZHOHLJKGY-UHFFFAOYSA-N

> <FORMULA>
C30H18O12

> <MOLECULAR_WEIGHT>
570.462

> <EXACT_MASS>
570.07982602

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
55.60000255197845

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2',4,4',5,5'-hexahydroxy-7,7'-dimethoxy-9H,9'H,10H,10'H-[1,1'-bianthracene]-9,9',10,10'-tetrone

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
5.974657233999999

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.878555081667302

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.170322697141304

> <JCHEM_PKA_STRONGEST_BASIC>
-4.555785933718214

> <JCHEM_POLAR_SURFACE_AREA>
208.11999999999998

> <JCHEM_REFRACTIVITY>
146.192

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2',4,4',5,5'-hexahydroxy-7,7'-dimethoxy-[1,1'-bianthracene]-9,9',10,10'-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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    6.3291   -1.6606   -4.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1035   -1.8614   -5.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7287    0.5914   -3.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    2.9200   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -1.8474   -1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943    3.7032    2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603    2.4059    4.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    0.9036    5.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899   -3.3981    3.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2012    4.1802   -2.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7759   -2.5473   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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 19 12  1  0
 27 20  1  0
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 41  7  1  0
 39 26  1  0
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 31 55  1  0
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 34 57  1  0
 34 58  1  0
 35 59  1  0
 37 60  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       5.334  -1.294  -4.708  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.304  -1.552  -3.774  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.133  -0.730  -2.658  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.927   0.347  -2.400  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.768   1.188  -1.277  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.605   2.232  -1.107  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.751   0.889  -0.404  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.936  -0.207  -0.659  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.126  -1.000  -1.766  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.874  -0.496   0.279  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.128  -1.492   0.055  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.618   0.299   1.466  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.437   1.410   1.732  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.200   2.176   2.864  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.948   3.248   3.171  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.131   1.800   3.712  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.370   0.712   3.404  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.674   0.346   4.234  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.585  -0.058   2.293  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.251  -1.195   2.018  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.103  -2.437   2.521  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.272  -2.545   3.286  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.701  -3.502   2.251  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.855  -3.345   1.485  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.680  -4.423   1.204  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.209  -2.113   0.984  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.399  -1.045   1.257  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.781   0.249   0.725  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.054   1.246   0.962  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.003   0.373  -0.077  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.336   1.611  -0.566  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.481   1.772  -1.327  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.837   3.020  -1.832  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.009   3.149  -2.605  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.286   0.699  -1.596  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.989  -0.598  -1.117  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.835  -1.623  -1.423  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.833  -0.706  -0.361  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.428  -2.001   0.186  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.134  -3.035  -0.029  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.514   1.713   0.793  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.223   2.695   1.046  0.00  0.00           O+0
HETATM   43  H   UNK     0       5.342  -0.209  -4.915  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.329  -1.661  -4.324  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.104  -1.861  -5.653  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.729   0.591  -3.078  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.691   2.920  -0.443  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.454  -1.847  -1.912  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.694   3.703   2.793  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.960   2.406   4.588  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.845   0.904   5.056  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.590  -3.398   3.679  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.450  -4.482   2.630  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.505  -5.357   1.524  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.723   2.475  -0.371  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.201   4.180  -2.900  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.865   2.691  -2.044  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.853   2.506  -3.513  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.186   0.771  -2.183  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.776  -2.547  -1.179  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   46                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   47                                                       
CONECT    7    5    8   41                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    3   48                                                  
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   19                                                  
CONECT   13   12   14   41                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   49                                                       
CONECT   16   14   17   50                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   51                                                       
CONECT   19   17   20   12                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   52                                                       
CONECT   23   21   24   53                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   54                                                       
CONECT   26   24   27   39                                                  
CONECT   27   26   28   20                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   38                                                  
CONECT   31   30   32   55                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   56   57   58                                             
CONECT   35   32   36   59                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   60                                                       
CONECT   38   36   39   30                                                  
CONECT   39   38   40   26                                                  
CONECT   40   39                                                            
CONECT   41   13   42    7                                                  
CONECT   42   41                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    4                                                            
CONECT   47    6                                                            
CONECT   48    9                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   18                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   25                                                            
CONECT   55   31                                                            
CONECT   56   34                                                            
CONECT   57   34                                                            
CONECT   58   34                                                            
CONECT   59   35                                                            
CONECT   60   37                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  130    0
END

RDKit          3D

60 65  0  0  0  0  0  0  0  0999 V2000
    5.3342   -1.2936   -4.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036   -1.5521   -3.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   -0.7297   -2.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9270    0.3471   -2.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7682    1.1884   -1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6053    2.2323   -1.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506    0.8894   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -0.2073   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259   -1.0005   -1.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736   -0.4960    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280   -1.4916    0.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179    0.2988    1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    1.4102    1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005    2.1764    2.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476    3.2483    3.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312    1.8002    3.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703    0.7123    3.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740    0.3461    4.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848   -0.0582    2.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509   -1.1951    2.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   -2.4369    2.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717   -2.5451    3.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -3.5021    2.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548   -3.3451    1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803   -4.4232    1.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -2.1132    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3992   -1.0454    1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813    0.2487    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541    1.2456    0.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031    0.3730   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359    1.6107   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4814    1.7719   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8365    3.0197   -1.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0094    3.1493   -2.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2859    0.6986   -1.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9885   -0.5978   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8347   -1.6230   -1.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328   -0.7055   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -2.0008    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341   -3.0348   -0.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140    1.7130    0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2226    2.6952    1.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420   -0.2090   -4.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3291   -1.6606   -4.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1035   -1.8614   -5.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7287    0.5914   -3.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    2.9200   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -1.8474   -1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943    3.7032    2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603    2.4059    4.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    0.9036    5.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899   -3.3981    3.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -4.4821    2.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049   -5.3568    1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231    2.4748   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2012    4.1802   -2.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8650    2.6911   -2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8527    2.5058   -3.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1864    0.7712   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7759   -2.5473   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  2  0
 13 41  1  0
 41 42  2  0
  9  3  1  0
 19 12  1  0
 27 20  1  0
 38 30  1  0
 41  7  1  0
 39 26  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  6 47  1  0
  9 48  1  0
 15 49  1  0
 16 50  1  0
 18 51  1  0
 22 52  1  0
 23 53  1  0
 25 54  1  0
 31 55  1  0
 34 56  1  0
 34 57  1  0
 34 58  1  0
 35 59  1  0
 37 60  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₁₈O₁₂

Average Mass

570.4620 Da

Monoisotopic Mass

570.07983 Da

IUPAC Name

2,2',4,4',5,5'-hexahydroxy-7,7'-dimethoxy-9H,9'H,10H,10'H-[1,1'-bianthracene]-9,9',10,10'-tetrone

Traditional Name

2,2',4,4',5,5'-hexahydroxy-7,7'-dimethoxy-[1,1'-bianthracene]-9,9',10,10'-tetrone

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(O)=C1)C(=O)C1=C(O)C=C(O)C(C3=C4C(=O)C5=C(C(O)=CC(OC)=C5)C(=O)C4=C(O)C=C3O)=C1C2=O

InChI Identifier

InChI=1S/C30H18O12/c1-41-9-3-11-19(13(31)5-9)29(39)23-17(35)7-15(33)21(25(23)27(11)37)22-16(34)8-18(36)24-26(22)28(38)12-4-10(42-2)6-14(32)20(12)30(24)40/h3-8,31-36H,1-2H3

InChI Key

AUKXOZHOHLJKGY-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Diaporthe sp.	NPAtlas	16595971

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as hydroxyanthraquinones. These are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Hydroxyanthraquinones

Alternative Parents

Substituents

Hydroxyanthraquinone
Biphenol
Anisole
Aryl ketone
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Vinylogous acid
Ketone
Ether
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.67	ALOGPS
logP	5.97	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	6.17	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	208.12 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	146.19 m³·mol⁻¹	ChemAxon
Polarizability	55.6 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

NPAtlas ID

NPA018586

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00029290

Chemspider ID

8135338

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9959729

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Agusta A, Ohashi K, Shibuya H: Bisanthraquinone metabolites produced by the endophytic fungus Diaporthe sp. Chem Pharm Bull (Tokyo). 2006 Apr;54(4):579-82. doi: 10.1248/cpb.54.579. [PubMed:16595971 ]

Showing NP-Card for (+)-1,1'-bislunatin (NP0006276)

MOL for NP0006276 ((+)-1,1'-bislunatin)

3D MOL for NP0006276 ((+)-1,1'-bislunatin)

3D SDF for NP0006276 ((+)-1,1'-bislunatin)

3D-SDF for NP0006276 ((+)-1,1'-bislunatin)

PDB for NP0006276 ((+)-1,1'-bislunatin)

3D PDB for NP0006276 ((+)-1,1'-bislunatin)

SMILES for NP0006276 ((+)-1,1'-bislunatin)

INCHI for NP0006276 ((+)-1,1'-bislunatin)

Structure for NP0006276 ((+)-1,1'-bislunatin)

3D Structure for NP0006276 ((+)-1,1'-bislunatin)