NP-MRD: Showing NP-Card for 7-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-2,4',5,5',7',10-hexahydroxy-2,2'-dimethyl-1,3-dihydro-[1,1'-bianthracene]-4,9',10'-trione (NP0311200)

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Record Information

Version

2.0

Created at

2022-09-11 07:02:24 UTC

Updated at

2022-09-11 07:02:25 UTC

NP-MRD ID

NP0311200

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-2,4',5,5',7',10-hexahydroxy-2,2'-dimethyl-1,3-dihydro-[1,1'-bianthracene]-4,9',10'-trione

Description

7-[(3,7-Dimethylocta-2,6-dien-1-yl)oxy]-2,4',5,5',7',10-hexahydroxy-2,2'-dimethyl-1,2,3,4,9',10'-hexahydro-[1,1'-bianthracene]-4,9',10'-trione 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. 7-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-2,4',5,5',7',10-hexahydroxy-2,2'-dimethyl-1,3-dihydro-[1,1'-bianthracene]-4,9',10'-trione is found in Psorospermum febrifugum. 7-[(3,7-Dimethylocta-2,6-dien-1-yl)oxy]-2,4',5,5',7',10-hexahydroxy-2,2'-dimethyl-1,2,3,4,9',10'-hexahydro-[1,1'-bianthracene]-4,9',10'-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261503032D          

 50 55  0  0  0  0            999 V2000
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  2 50  1  0  0  0  0
M  END

     RDKit          3D

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 39 81  1  0
 41 82  1  0
M  END


  Mrv1533004261503032D          

 50 55  0  0  0  0            999 V2000
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    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
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    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
   -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 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   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
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -4.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -3.3498    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
    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
    2.1434   -2.8875    0.0000 C   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
    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
    2.1434   -0.4125    0.0000 O   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
    3.5724   -0.4125    0.0000 O   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 O   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
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   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
    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
   -4.2868   -4.9500    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  2  0  0  0  0
 10 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  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
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 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
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 38 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 29 48  1  0  0  0  0
 35 48  2  0  0  0  0
  6 49  1  0  0  0  0
  2 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0311200

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)=CCOC1=CC(O)=C2C(O)=C3C(=O)CC(C)(O)C(C3=CC2=C1)C1=C(C)C=C(O)C2=C1C(=O)C1=CC(O)=CC(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H38O10/c1-18(2)7-6-8-19(3)9-10-50-23-12-21-13-24-32(38(47)31(21)28(44)16-23)29(45)17-40(5,49)36(24)30-20(4)11-26(42)34-35(30)37(46)25-14-22(41)15-27(43)33(25)39(34)48/h7,9,11-16,36,41-44,47,49H,6,8,10,17H2,1-5H3

> <INCHI_KEY>
DEIAURZCOQHYNK-UHFFFAOYSA-N

> <FORMULA>
C40H38O10

> <MOLECULAR_WEIGHT>
678.734

> <EXACT_MASS>
678.246497424

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
73.76704969310842

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{7-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-2,5,10-trihydroxy-2-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-1-yl}-4,5,7-trihydroxy-2-methyl-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
8.573487963999998

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.780769627526201

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.166250376838354

> <JCHEM_PKA_STRONGEST_BASIC>
-3.110072443423941

> <JCHEM_POLAR_SURFACE_AREA>
181.81999999999996

> <JCHEM_REFRACTIVITY>
190.91990000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{7-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl}-4,5,7-trihydroxy-2-methylanthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.851  -7.967   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.861  -6.253   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001  -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  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   49                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   27                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   25                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   29                                                  
CONECT   25   24   17   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   14   28                                                  
CONECT   28   27   10                                                       
CONECT   29   24   30   48                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   48                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   45                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   38   46                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   29   35                                                  
CONECT   49    6                                                            
CONECT   50    2                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₃₈O₁₀

Average Mass

678.7340 Da

Monoisotopic Mass

678.24650 Da

IUPAC Name

1-{7-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-2,5,10-trihydroxy-2-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-1-yl}-4,5,7-trihydroxy-2-methyl-9,10-dihydroanthracene-9,10-dione

Traditional Name

1-{7-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl}-4,5,7-trihydroxy-2-methylanthracene-9,10-dione

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCOC1=CC(O)=C2C(O)=C3C(=O)CC(C)(O)C(C3=CC2=C1)C1=C(C)C=C(O)C2=C1C(=O)C1=CC(O)=CC(O)=C1C2=O

InChI Identifier

InChI=1S/C40H38O10/c1-18(2)7-6-8-19(3)9-10-50-23-12-21-13-24-32(38(47)31(21)28(44)16-23)29(45)17-40(5,49)36(24)30-20(4)11-26(42)34-35(30)37(46)25-14-22(41)15-27(43)33(25)39(34)48/h7,9,11-16,36,41-44,47,49H,6,8,10,17H2,1-5H3

InChI Key

DEIAURZCOQHYNK-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
Psorospermum febrifugum	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
Aromatic monoterpenoid
Monoterpenoid
Tetralin
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Vinylogous acid
Tertiary alcohol
Ketone
Ether
Polyol
Organic oxygen compound
Alcohol
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	5.35	ALOGPS
logP	8.57	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	7.17	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	181.82 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	190.92 m³·mol⁻¹	ChemAxon
Polarizability	73.77 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 7-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-2,4',5,5',7',10-hexahydroxy-2,2'-dimethyl-1,3-dihydro-[1,1'-bianthracene]-4,9',10'-trione (NP0311200)

MOL for NP0311200 (7-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-2,4',5,5',7',10-hexahydroxy-2,2'-dimethyl-1,3-dihydro-[1,1'-bianthracene]-4,9',10'-trione)

3D MOL for NP0311200 (7-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-2,4',5,5',7',10-hexahydroxy-2,2'-dimethyl-1,3-dihydro-[1,1'-bianthracene]-4,9',10'-trione)

3D SDF for NP0311200 (7-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-2,4',5,5',7',10-hexahydroxy-2,2'-dimethyl-1,3-dihydro-[1,1'-bianthracene]-4,9',10'-trione)

3D-SDF for NP0311200 (7-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-2,4',5,5',7',10-hexahydroxy-2,2'-dimethyl-1,3-dihydro-[1,1'-bianthracene]-4,9',10'-trione)

PDB for NP0311200 (7-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-2,4',5,5',7',10-hexahydroxy-2,2'-dimethyl-1,3-dihydro-[1,1'-bianthracene]-4,9',10'-trione)

3D PDB for NP0311200 (7-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-2,4',5,5',7',10-hexahydroxy-2,2'-dimethyl-1,3-dihydro-[1,1'-bianthracene]-4,9',10'-trione)

SMILES for NP0311200 (7-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-2,4',5,5',7',10-hexahydroxy-2,2'-dimethyl-1,3-dihydro-[1,1'-bianthracene]-4,9',10'-trione)

INCHI for NP0311200 (7-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-2,4',5,5',7',10-hexahydroxy-2,2'-dimethyl-1,3-dihydro-[1,1'-bianthracene]-4,9',10'-trione)

Structure for NP0311200 (7-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-2,4',5,5',7',10-hexahydroxy-2,2'-dimethyl-1,3-dihydro-[1,1'-bianthracene]-4,9',10'-trione)

3D Structure for NP0311200 (7-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-2,4',5,5',7',10-hexahydroxy-2,2'-dimethyl-1,3-dihydro-[1,1'-bianthracene]-4,9',10'-trione)