NP-MRD: Showing NP-Card for (9r,9's)-2'-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4,4',5,5'-pentahydroxy-7,7'-dimethyl-3-(3-methylbut-2-en-1-yl)-9h,9'h-[9,9'-bianthracene]-10,10'-dione (NP0199936)

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Record Information

Version

2.0

Created at

2022-09-04 18:40:20 UTC

Updated at

2022-09-04 18:40:20 UTC

NP-MRD ID

NP0199936

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(9r,9's)-2'-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4,4',5,5'-pentahydroxy-7,7'-dimethyl-3-(3-methylbut-2-en-1-yl)-9h,9'h-[9,9'-bianthracene]-10,10'-dione

Description

(9R,9'S)-2'-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4,4',5,5'-pentahydroxy-7,7'-dimethyl-3-(3-methylbut-2-en-1-yl)-9H,9'H,10H,10'H-[9,9'-bianthracene]-10,10'-dione belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. Based on a literature review very few articles have been published on (9R,9'S)-2'-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4,4',5,5'-pentahydroxy-7,7'-dimethyl-3-(3-methylbut-2-en-1-yl)-9H,9'H,10H,10'H-[9,9'-bianthracene]-10,10'-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042220402D          

 53 58  0  0  1  0            999 V2000
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 C   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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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  9 10  1  0  0  0  0
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 17 18  2  0  0  0  0
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 21 28  1  0  0  0  0
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 20 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
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 31 42  1  0  0  0  0
 42 43  1  0  0  0  0
 19 44  1  0  0  0  0
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 44 51  1  0  0  0  0
 51 52  1  0  0  0  0
 16 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END

     RDKit          3D

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 18 73  1  0
M  END


  Mrv1652309042220402D          

 53 58  0  0  1  0            999 V2000
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   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  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
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  1  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
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 23 25  2  0  0  0  0
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 26 28  2  0  0  0  0
 21 28  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 36 42  2  0  0  0  0
 31 42  1  0  0  0  0
 42 43  1  0  0  0  0
 19 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 44 51  1  0  0  0  0
 51 52  1  0  0  0  0
 16 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0199936

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C=C3[C@H]([C@@H]3C4=CC(C)=CC(O)=C4C(=O)C4=C3C=C(O)C(CC=C(C)C)=C4O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H46O8/c1-22(2)9-8-10-24(5)13-14-53-27-19-31-37(29-15-25(6)17-34(47)39(29)44(51)41(31)36(49)20-27)38-30-16-26(7)18-35(48)40(30)45(52)42-32(38)21-33(46)28(43(42)50)12-11-23(3)4/h9,11,13,15-21,37-38,46-50H,8,10,12,14H2,1-7H3/b24-13+/t37-,38+/m0/s1

> <INCHI_KEY>
SVLOXMIFAJKKQJ-GNHNPLICSA-N

> <FORMULA>
C45H46O8

> <MOLECULAR_WEIGHT>
714.855

> <EXACT_MASS>
714.319268441

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
79.17684462173146

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9R,9'S)-2'-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4,4',5,5'-pentahydroxy-7,7'-dimethyl-3-(3-methylbut-2-en-1-yl)-9H,9'H,10H,10'H-[9,9'-bianthracene]-10,10'-dione

> <JCHEM_LOGP>
13.024341357333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.311927733762417

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.579894683055957

> <JCHEM_PKA_STRONGEST_BASIC>
-4.886084788255608

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
212.33210000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(9R,9'S)-2'-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4,4',5,5'-pentahydroxy-7,7'-dimethyl-3-(3-methylbut-2-en-1-yl)-9H,9'H-[9,9'-bianthracene]-10,10'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   52                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   12                                                       
CONECT   19   17   20   44                                                  
CONECT   20   19   21   32                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   21   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   42                                                  
CONECT   32   31   20   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   36   31   43                                                  
CONECT   43   42                                                            
CONECT   44   19   45   51                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   44   52                                                  
CONECT   52   51   16   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₄₆O₈

Average Mass

714.8550 Da

Monoisotopic Mass

714.31927 Da

IUPAC Name

(9R,9'S)-2'-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4,4',5,5'-pentahydroxy-7,7'-dimethyl-3-(3-methylbut-2-en-1-yl)-9H,9'H,10H,10'H-[9,9'-bianthracene]-10,10'-dione

Traditional Name

(9R,9'S)-2'-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4,4',5,5'-pentahydroxy-7,7'-dimethyl-3-(3-methylbut-2-en-1-yl)-9H,9'H-[9,9'-bianthracene]-10,10'-dione

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C=C3[C@H]([C@@H]3C4=CC(C)=CC(O)=C4C(=O)C4=C3C=C(O)C(CC=C(C)C)=C4O)C2=C1

InChI Identifier

InChI=1S/C45H46O8/c1-22(2)9-8-10-24(5)13-14-53-27-19-31-37(29-15-25(6)17-34(47)39(29)44(51)41(31)36(49)20-27)38-30-16-26(7)18-35(48)40(30)45(52)42-32(38)21-33(46)28(43(42)50)12-11-23(3)4/h9,11,13,15-21,37-38,46-50H,8,10,12,14H2,1-7H3/b24-13+/t37-,38+/m0/s1

InChI Key

SVLOXMIFAJKKQJ-GNHNPLICSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
Aromatic monoterpenoid
Monoterpenoid
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
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	13.02	ChemAxon
pKa (Strongest Acidic)	7.58	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	212.33 m³·mol⁻¹	ChemAxon
Polarizability	79.18 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

163189455

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (9r,9's)-2'-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4,4',5,5'-pentahydroxy-7,7'-dimethyl-3-(3-methylbut-2-en-1-yl)-9h,9'h-[9,9'-bianthracene]-10,10'-dione (NP0199936)

MOL for NP0199936 ((9r,9's)-2'-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4,4',5,5'-pentahydroxy-7,7'-dimethyl-3-(3-methylbut-2-en-1-yl)-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

3D MOL for NP0199936 ((9r,9's)-2'-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4,4',5,5'-pentahydroxy-7,7'-dimethyl-3-(3-methylbut-2-en-1-yl)-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

3D SDF for NP0199936 ((9r,9's)-2'-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4,4',5,5'-pentahydroxy-7,7'-dimethyl-3-(3-methylbut-2-en-1-yl)-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

3D-SDF for NP0199936 ((9r,9's)-2'-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4,4',5,5'-pentahydroxy-7,7'-dimethyl-3-(3-methylbut-2-en-1-yl)-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

PDB for NP0199936 ((9r,9's)-2'-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4,4',5,5'-pentahydroxy-7,7'-dimethyl-3-(3-methylbut-2-en-1-yl)-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

3D PDB for NP0199936 ((9r,9's)-2'-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4,4',5,5'-pentahydroxy-7,7'-dimethyl-3-(3-methylbut-2-en-1-yl)-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

SMILES for NP0199936 ((9r,9's)-2'-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4,4',5,5'-pentahydroxy-7,7'-dimethyl-3-(3-methylbut-2-en-1-yl)-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

INCHI for NP0199936 ((9r,9's)-2'-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4,4',5,5'-pentahydroxy-7,7'-dimethyl-3-(3-methylbut-2-en-1-yl)-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

Structure for NP0199936 ((9r,9's)-2'-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4,4',5,5'-pentahydroxy-7,7'-dimethyl-3-(3-methylbut-2-en-1-yl)-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

3D Structure for NP0199936 ((9r,9's)-2'-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4,4',5,5'-pentahydroxy-7,7'-dimethyl-3-(3-methylbut-2-en-1-yl)-9h,9'h-[9,9'-bianthracene]-10,10'-dione)