NP-MRD: Showing NP-Card for 1-[(6s,6's)-5'-[1-(acetyloxy)ethyl]-1,1',6,6'-tetrahydroxy-6,6'-dimethyl-8,8',9,9',10,10'-hexaoxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl]ethyl acetate (NP0231616)

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Record Information

Version

2.0

Created at

2022-09-06 12:33:40 UTC

Updated at

2022-09-06 12:33:40 UTC

NP-MRD ID

NP0231616

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[(6s,6's)-5'-[1-(acetyloxy)ethyl]-1,1',6,6'-tetrahydroxy-6,6'-dimethyl-8,8',9,9',10,10'-hexaoxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl]ethyl acetate

Description

Julimycin B-II belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. Based on a literature review very few articles have been published on Julimycin B-II.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062214332D          

 52 57  0  0  1  0            999 V2000
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 51  1  0  0  0  0
 51 52  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309062214332D          

 52 57  0  0  1  0            999 V2000
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   10.0026    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2964    5.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6837    4.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    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 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
    3.5724    2.0625    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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    1.4289   -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
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2822   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  6  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  1  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 32 47  1  0  0  0  0
 47 48  2  0  0  0  0
 22 49  2  0  0  0  0
 18 49  1  0  0  0  0
 49 50  1  0  0  0  0
 19 51  1  0  0  0  0
  8 51  1  0  0  0  0
 51 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0231616

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(OC(C)=O)C1C2=C(C(=O)C[C@]1(C)O)C(=O)C1=C(O)C(=CC=C1C2=O)C1=C(O)C2=C(C=C1)C(=O)C1=C(C(=O)C[C@](C)(O)C1C(C)OC(C)=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H34O14/c1-13(51-15(3)39)29-27-25(21(41)11-37(29,5)49)35(47)23-19(33(27)45)9-7-17(31(23)43)18-8-10-20-24(32(18)44)36(48)26-22(42)12-38(6,50)30(28(26)34(20)46)14(2)52-16(4)40/h7-10,13-14,29-30,43-44,49-50H,11-12H2,1-6H3/t13?,14?,29?,30?,37-,38-/m0/s1

> <INCHI_KEY>
JGYMCVKOAWXEOB-TYCAKJOLSA-N

> <FORMULA>
C38H34O14

> <MOLECULAR_WEIGHT>
714.676

> <EXACT_MASS>
714.194855775

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
72.90196035615907

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(6S,6'S)-5'-[1-(acetyloxy)ethyl]-1,1',6,6'-tetrahydroxy-6,6'-dimethyl-8,8',9,9',10,10'-hexaoxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,9H,9'H,10H,10'H-[2,2'-bianthracene]-5-yl]ethyl acetate

> <JCHEM_LOGP>
2.208576839333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.349157966247573

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7472085704810807

> <JCHEM_PKA_STRONGEST_BASIC>
-3.054228654157752

> <JCHEM_POLAR_SURFACE_AREA>
235.93999999999997

> <JCHEM_REFRACTIVITY>
181.07180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[(6S,6'S)-5'-[1-(acetyloxy)ethyl]-1,1',6,6'-tetrahydroxy-6,6'-dimethyl-8,8',9,9',10,10'-hexaoxo-5H,5'H,7H,7'H-[2,2'-bianthracene]-5-yl]ethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      18.672   4.620   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      17.338   6.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.487   9.776   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.210   8.524   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.527  -1.447   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.517   0.267   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      14.670   3.850   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   13                                                  
CONECT    8    7    9   51                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    7   14   15                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    9   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   49                                                  
CONECT   19   18   20   51                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   49                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   23   29                                                  
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   47                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   26   35                                                  
CONECT   35   34                                                            
CONECT   36   33   37   43                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   36   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   47                                                       
CONECT   47   46   32   48                                                  
CONECT   48   47                                                            
CONECT   49   22   18   50                                                  
CONECT   50   49                                                            
CONECT   51   19    8   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₃₄O₁₄

Average Mass

714.6760 Da

Monoisotopic Mass

714.19486 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(OC(C)=O)C1C2=C(C(=O)C[C@]1(C)O)C(=O)C1=C(O)C(=CC=C1C2=O)C1=C(O)C2=C(C=C1)C(=O)C1=C(C(=O)C[C@](C)(O)C1C(C)OC(C)=O)C2=O

InChI Identifier

InChI=1S/C38H34O14/c1-13(51-15(3)39)29-27-25(21(41)11-37(29,5)49)35(47)23-19(33(27)45)9-7-17(31(23)43)18-8-10-20-24(32(18)44)36(48)26-22(42)12-38(6,50)30(28(26)34(20)46)14(2)52-16(4)40/h7-10,13-14,29-30,43-44,49-50H,11-12H2,1-6H3/t13?,14?,29?,30?,37-,38-/m0/s1

InChI Key

JGYMCVKOAWXEOB-TYCAKJOLSA-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 lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Lignans, neolignans and related compounds

Alternative Parents

Substituents

Neolignan skeleton
9,10-anthraquinone
Anthraquinone
Hydroxyanthraquinone
Anthracene
Quinone
Aryl ketone
Cyclohexenone
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Dicarboxylic acid or derivatives
Tertiary alcohol
Vinylogous acid
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Alcohol
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018718

Chemspider ID

26878

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

28897

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[(6s,6's)-5'-[1-(acetyloxy)ethyl]-1,1',6,6'-tetrahydroxy-6,6'-dimethyl-8,8',9,9',10,10'-hexaoxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl]ethyl acetate (NP0231616)

MOL for NP0231616 (1-[(6s,6's)-5'-[1-(acetyloxy)ethyl]-1,1',6,6'-tetrahydroxy-6,6'-dimethyl-8,8',9,9',10,10'-hexaoxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl]ethyl acetate)

3D MOL for NP0231616 (1-[(6s,6's)-5'-[1-(acetyloxy)ethyl]-1,1',6,6'-tetrahydroxy-6,6'-dimethyl-8,8',9,9',10,10'-hexaoxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl]ethyl acetate)

3D SDF for NP0231616 (1-[(6s,6's)-5'-[1-(acetyloxy)ethyl]-1,1',6,6'-tetrahydroxy-6,6'-dimethyl-8,8',9,9',10,10'-hexaoxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl]ethyl acetate)

3D-SDF for NP0231616 (1-[(6s,6's)-5'-[1-(acetyloxy)ethyl]-1,1',6,6'-tetrahydroxy-6,6'-dimethyl-8,8',9,9',10,10'-hexaoxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl]ethyl acetate)

PDB for NP0231616 (1-[(6s,6's)-5'-[1-(acetyloxy)ethyl]-1,1',6,6'-tetrahydroxy-6,6'-dimethyl-8,8',9,9',10,10'-hexaoxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl]ethyl acetate)

3D PDB for NP0231616 (1-[(6s,6's)-5'-[1-(acetyloxy)ethyl]-1,1',6,6'-tetrahydroxy-6,6'-dimethyl-8,8',9,9',10,10'-hexaoxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl]ethyl acetate)

SMILES for NP0231616 (1-[(6s,6's)-5'-[1-(acetyloxy)ethyl]-1,1',6,6'-tetrahydroxy-6,6'-dimethyl-8,8',9,9',10,10'-hexaoxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl]ethyl acetate)

INCHI for NP0231616 (1-[(6s,6's)-5'-[1-(acetyloxy)ethyl]-1,1',6,6'-tetrahydroxy-6,6'-dimethyl-8,8',9,9',10,10'-hexaoxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl]ethyl acetate)

Structure for NP0231616 (1-[(6s,6's)-5'-[1-(acetyloxy)ethyl]-1,1',6,6'-tetrahydroxy-6,6'-dimethyl-8,8',9,9',10,10'-hexaoxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl]ethyl acetate)

3D Structure for NP0231616 (1-[(6s,6's)-5'-[1-(acetyloxy)ethyl]-1,1',6,6'-tetrahydroxy-6,6'-dimethyl-8,8',9,9',10,10'-hexaoxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl]ethyl acetate)