NP-MRD: Showing NP-Card for 1-{5'-[1-(acetyloxy)ethyl]-1,1',6,6',9'-pentahydroxy-6,6'-dimethyl-8,8',9,10-tetraoxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl}ethyl acetate (NP0285635)

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Record Information

Version

2.0

Created at

2022-09-09 13:53:39 UTC

Updated at

2022-09-09 13:53:39 UTC

NP-MRD ID

NP0285635

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-{5'-[1-(acetyloxy)ethyl]-1,1',6,6',9'-pentahydroxy-6,6'-dimethyl-8,8',9,10-tetraoxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl}ethyl acetate

Description

1-{5'-[1-(Acetyloxy)ethyl]-1,1',6,6',9-pentahydroxy-6,6'-dimethyl-8,8',9',10'-tetraoxo-9',10'-dihydro-5H,5'H,6H,6'H,7H,7'H,8H,8'H-[2,2'-bianthracene]-5-yl}ethyl acetate belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. 1-{5'-[1-(acetyloxy)ethyl]-1,1',6,6',9'-pentahydroxy-6,6'-dimethyl-8,8',9,10-tetraoxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl}ethyl acetate is found in Streptomyces shiodaensis. 1-{5'-[1-(Acetyloxy)ethyl]-1,1',6,6',9-pentahydroxy-6,6'-dimethyl-8,8',9',10'-tetraoxo-9',10'-dihydro-5H,5'H,6H,6'H,7H,7'H,8H,8'H-[2,2'-bianthracene]-5-yl}ethyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241512512D          

 51 56  0  0  0  0            999 V2000
   -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
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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 32 72  1  0
 32 73  1  0
 20 65  1  0
M  END


  Mrv1533004241512512D          

 51 56  0  0  0  0            999 V2000
   -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
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    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
   -2.1434   -3.7125    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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   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
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3969   -3.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095   -4.4121    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
   -1.4289   -1.6500    0.0000 O   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
    0.0000   -1.6500    0.0000 O   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
    0.7145   -3.7125    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
   -0.7145   -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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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
    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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   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
    5.0013    1.2375    0.0000 O   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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -1.7933    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
    5.0013   -2.8875    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
    4.2868   -2.4750    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
    3.5724   -3.7125    0.0000 O   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
    2.1434   -3.7125    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
  4  6  1  0  0  0  0
  2  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  0  0  0  0
 13 15  1  0  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
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  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  2  0  0  0  0
 37 39  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 32 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 30 49  1  0  0  0  0
 49 50  2  0  0  0  0
 27 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0285635

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(OC(C)=O)C1C2=CC3=CC=C(C(O)=C3C(O)=C2C(=O)CC1(C)O)C1=CC=C2C(=O)C3=C(C(=O)CC(C)(O)C3C(C)OC(C)=O)C(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H36O13/c1-14(50-16(3)39)30-22-11-18-7-8-19(32(43)25(18)35(46)26(22)23(41)12-37(30,5)48)20-9-10-21-27(33(20)44)36(47)28-24(42)13-38(6,49)31(29(28)34(21)45)15(2)51-17(4)40/h7-11,14-15,30-31,43-44,46,48-49H,12-13H2,1-6H3

> <INCHI_KEY>
BPHXHNOOEYFVBG-UHFFFAOYSA-N

> <FORMULA>
C38H36O13

> <MOLECULAR_WEIGHT>
700.693

> <EXACT_MASS>
700.215591219

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
73.10658627110882

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(6-{5-[1-(acetyloxy)ethyl]-1,6,9-trihydroxy-6-methyl-8-oxo-5,6,7,8-tetrahydroanthracen-2-yl}-2,5-dihydroxy-2-methyl-4,9,10-trioxo-1,2,3,4,9,10-hexahydroanthracen-1-yl)ethyl acetate

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.1320659473333343

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.657451504216255

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.019386292791652

> <JCHEM_PKA_STRONGEST_BASIC>
-3.054228654157752

> <JCHEM_POLAR_SURFACE_AREA>
222.03

> <JCHEM_REFRACTIVITY>
180.83920000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(6-{5-[1-(acetyloxy)ethyl]-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl}-2,5-dihydroxy-2-methyl-4,9,10-trioxo-1,3-dihydroanthracen-1-yl)ethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.207  -6.984   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.484  -8.236   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.196  -1.633   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.186  -3.347   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8   13                                                  
CONECT    8    7    9   25                                                  
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   24                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   18   25                                                  
CONECT   25   24    8   26                                                  
CONECT   26   25                                                            
CONECT   27   21   28   50                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   49                                                  
CONECT   31   30   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   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   33   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   32   47                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   30   50                                                  
CONECT   50   49   27   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Value	Source
1-{5'-[1-(acetyloxy)ethyl]-1,1',6,6',9-pentahydroxy-6,6'-dimethyl-8,8',9',10'-tetraoxo-9',10'-dihydro-5H,5'H,6H,6'H,7H,7'H,8H,8'H-[2,2'-bianthracene]-5-yl}ethyl acetic acid	Generator

Chemical Formula

C₃₈H₃₆O₁₃

Average Mass

700.6930 Da

Monoisotopic Mass

700.21559 Da

IUPAC Name

1-(6-{5-[1-(acetyloxy)ethyl]-1,6,9-trihydroxy-6-methyl-8-oxo-5,6,7,8-tetrahydroanthracen-2-yl}-2,5-dihydroxy-2-methyl-4,9,10-trioxo-1,2,3,4,9,10-hexahydroanthracen-1-yl)ethyl acetate

Traditional Name

1-(6-{5-[1-(acetyloxy)ethyl]-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl}-2,5-dihydroxy-2-methyl-4,9,10-trioxo-1,3-dihydroanthracen-1-yl)ethyl acetate

CAS Registry Number

Not Available

SMILES

CC(OC(C)=O)C1C2=CC3=CC=C(C(O)=C3C(O)=C2C(=O)CC1(C)O)C1=CC=C2C(=O)C3=C(C(=O)CC(C)(O)C3C(C)OC(C)=O)C(=O)C2=C1O

InChI Identifier

InChI=1S/C38H36O13/c1-14(50-16(3)39)30-22-11-18-7-8-19(32(43)25(18)35(46)26(22)23(41)12-37(30,5)48)20-9-10-21-27(33(20)44)36(47)28-24(42)13-38(6,49)31(29(28)34(21)45)15(2)51-17(4)40/h7-11,14-15,30-31,43-44,46,48-49H,12-13H2,1-6H3

InChI Key

BPHXHNOOEYFVBG-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces shiodaensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones 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
1-naphthol
Tetralin
Quinone
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Cyclohexenone
Dicarboxylic acid or derivatives
Tertiary alcohol
Vinylogous acid
Ketone
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
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	3.8	ALOGPS
logP	3.13	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	7.02	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	222.03 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	180.84 m³·mol⁻¹	ChemAxon
Polarizability	73.11 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-{5'-[1-(acetyloxy)ethyl]-1,1',6,6',9'-pentahydroxy-6,6'-dimethyl-8,8',9,10-tetraoxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl}ethyl acetate (NP0285635)

MOL for NP0285635 (1-{5'-[1-(acetyloxy)ethyl]-1,1',6,6',9'-pentahydroxy-6,6'-dimethyl-8,8',9,10-tetraoxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl}ethyl acetate)

3D MOL for NP0285635 (1-{5'-[1-(acetyloxy)ethyl]-1,1',6,6',9'-pentahydroxy-6,6'-dimethyl-8,8',9,10-tetraoxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl}ethyl acetate)

3D SDF for NP0285635 (1-{5'-[1-(acetyloxy)ethyl]-1,1',6,6',9'-pentahydroxy-6,6'-dimethyl-8,8',9,10-tetraoxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl}ethyl acetate)

3D-SDF for NP0285635 (1-{5'-[1-(acetyloxy)ethyl]-1,1',6,6',9'-pentahydroxy-6,6'-dimethyl-8,8',9,10-tetraoxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl}ethyl acetate)

PDB for NP0285635 (1-{5'-[1-(acetyloxy)ethyl]-1,1',6,6',9'-pentahydroxy-6,6'-dimethyl-8,8',9,10-tetraoxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl}ethyl acetate)

3D PDB for NP0285635 (1-{5'-[1-(acetyloxy)ethyl]-1,1',6,6',9'-pentahydroxy-6,6'-dimethyl-8,8',9,10-tetraoxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl}ethyl acetate)

SMILES for NP0285635 (1-{5'-[1-(acetyloxy)ethyl]-1,1',6,6',9'-pentahydroxy-6,6'-dimethyl-8,8',9,10-tetraoxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl}ethyl acetate)

INCHI for NP0285635 (1-{5'-[1-(acetyloxy)ethyl]-1,1',6,6',9'-pentahydroxy-6,6'-dimethyl-8,8',9,10-tetraoxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl}ethyl acetate)

Structure for NP0285635 (1-{5'-[1-(acetyloxy)ethyl]-1,1',6,6',9'-pentahydroxy-6,6'-dimethyl-8,8',9,10-tetraoxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl}ethyl acetate)

3D Structure for NP0285635 (1-{5'-[1-(acetyloxy)ethyl]-1,1',6,6',9'-pentahydroxy-6,6'-dimethyl-8,8',9,10-tetraoxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl}ethyl acetate)