NP-MRD: Showing NP-Card for 12b-[(5-{[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-3,4a,8-trihydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione (NP0249171)

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Record Information

Version

2.0

Created at

2022-09-07 11:39:29 UTC

Updated at

2022-09-07 11:39:29 UTC

NP-MRD ID

NP0249171

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12b-[(5-{[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-3,4a,8-trihydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione

Description

12B-[(5-{[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-3,4a,8-trihydroxy-3-methyl-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione belongs to the class of organic compounds known as anthraquinone glycosides. These are organic compounds containing an anthraquinone moiety glycosidically bound to a carbohydrate moiety. Based on a literature review very few articles have been published on 12b-[(5-{[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-3,4a,8-trihydroxy-3-methyl-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072213392D          

 60 67  0  0  0  0            999 V2000
    8.5458   -6.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757   -6.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656   -5.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955   -5.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854   -5.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154   -4.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052   -4.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -3.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -3.1734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -2.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748   -1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -0.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5246    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052   -1.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753   -2.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7061   -6.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3559   -7.0712    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  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
  8  9  1  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  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 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
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  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
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 27 38  1  0  0  0  0
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 58 60  1  0  0  0  0
 52 60  1  0  0  0  0
M  END

     RDKit          3D

116123  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0249171

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(CCC1OC1CC(O)C(O)C(C)O1)OC1CC(OC2CCC(OC34C(=O)CC(C)(O)CC3(O)C=CC3=C4C(=O)C4=CC=CC(O)=C4C3=O)OC2C)OC(C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H56O17/c1-19-27(57-33-15-26(45)37(47)21(3)55-33)9-11-31(53-19)59-29-16-34(56-22(4)38(29)48)58-28-10-12-32(54-20(28)2)60-43-30(46)17-41(5,51)18-42(43,52)14-13-24-36(43)40(50)23-7-6-8-25(44)35(23)39(24)49/h6-8,13-14,19-22,26-29,31-34,37-38,44-45,47-48,51-52H,9-12,15-18H2,1-5H3

> <INCHI_KEY>
DOBHYAQTLZTUTI-UHFFFAOYSA-N

> <FORMULA>
C43H56O17

> <MOLECULAR_WEIGHT>
844.904

> <EXACT_MASS>
844.351750343

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
88.22208223581518

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12b-[(5-{[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-3,4a,8-trihydroxy-3-methyl-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione

> <JCHEM_LOGP>
2.277759148333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.569488626680734

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.214934902773994

> <JCHEM_PKA_STRONGEST_BASIC>
-2.904569079875537

> <JCHEM_POLAR_SURFACE_AREA>
246.42999999999992

> <JCHEM_REFRACTIVITY>
207.137

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
12b-[(5-{[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-3,4a,8-trihydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      15.952 -12.909   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.448 -11.453   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.936 -11.162   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      13.432  -9.707   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.919  -9.416   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      11.415  -7.961   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.903  -7.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.399  -6.215   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.887  -5.924   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.383  -4.469   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.870  -4.178   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.366  -2.722   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.375  -1.558   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.870  -0.103   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.879   1.061   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.383  -0.394   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.251  -1.929   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.895  -0.685   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.903   0.479   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.874  -0.716   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.249   1.228   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.399   1.934   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.887   2.225   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.895   3.389   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.383   3.680   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.870   3.971   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.366   1.352   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.358   0.188   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.862  -1.267   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.846   0.479   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.838  -0.685   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.326  -0.394   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.179   1.061   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.830   2.225   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.326   3.680   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.342   1.934   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.350   3.098   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.846   4.553   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.887  -1.849   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.391  -3.304   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.903  -3.595   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.407  -5.051   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.919  -5.342   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.928  -4.178   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.424  -6.797   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      13.936  -7.088   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      14.440  -8.543   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.952  -8.834   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.456 -10.289   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      17.968 -10.580   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      18.473 -12.035   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      19.985 -12.326   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.489 -13.782   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      22.001 -14.073   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      19.481 -14.946   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      19.985 -16.401   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      17.968 -14.655   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      16.960 -15.819   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      17.464 -13.200   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   48                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   46                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   43                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   41                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   40                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   23   28                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22   15   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   38                                                  
CONECT   28   27   15   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   31   38                                                  
CONECT   38   37   27   39                                                  
CONECT   39   38                                                            
CONECT   40   13   41                                                       
CONECT   41   40   10   42                                                  
CONECT   42   41                                                            
CONECT   43    8   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44    6   47                                                  
CONECT   47   46                                                            
CONECT   48    4   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49    2   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   60                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   52                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  134    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₅₆O₁₇

Average Mass

844.9040 Da

Monoisotopic Mass

844.35175 Da

IUPAC Name

12b-[(5-{[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-3,4a,8-trihydroxy-3-methyl-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione

Traditional Name

12b-[(5-{[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-3,4a,8-trihydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione

CAS Registry Number

Not Available

SMILES

CC1OC(CCC1OC1CC(O)C(O)C(C)O1)OC1CC(OC2CCC(OC34C(=O)CC(C)(O)CC3(O)C=CC3=C4C(=O)C4=CC=CC(O)=C4C3=O)OC2C)OC(C)C1O

InChI Identifier

InChI=1S/C43H56O17/c1-19-27(57-33-15-26(45)37(47)21(3)55-33)9-11-31(53-19)59-29-16-34(56-22(4)38(29)48)58-28-10-12-32(54-20(28)2)60-43-30(46)17-41(5,51)18-42(43,52)14-13-24-36(43)40(50)23-7-6-8-25(44)35(23)39(24)49/h6-8,13-14,19-22,26-29,31-34,37-38,44-45,47-48,51-52H,9-12,15-18H2,1-5H3

InChI Key

DOBHYAQTLZTUTI-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinone glycosides. These are organic compounds containing an anthraquinone moiety glycosidically bound to a carbohydrate moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Anthraquinone glycosides

Alternative Parents

Substituents

Anthraquinone glycoside
Angucycline core
Hydroxyanthraquinone
O-glycosyl compound
Glycosyl compound
Disaccharide
Naphthalene
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Vinylogous acid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.28	ChemAxon
pKa (Strongest Acidic)	8.21	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	246.43 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	207.14 m³·mol⁻¹	ChemAxon
Polarizability	88.22 Å³	ChemAxon
Number of Rings	8	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

162881261

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12b-[(5-{[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-3,4a,8-trihydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione (NP0249171)

MOL for NP0249171 (12b-[(5-{[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-3,4a,8-trihydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

3D MOL for NP0249171 (12b-[(5-{[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-3,4a,8-trihydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

3D SDF for NP0249171 (12b-[(5-{[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-3,4a,8-trihydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

3D-SDF for NP0249171 (12b-[(5-{[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-3,4a,8-trihydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

PDB for NP0249171 (12b-[(5-{[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-3,4a,8-trihydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

3D PDB for NP0249171 (12b-[(5-{[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-3,4a,8-trihydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

SMILES for NP0249171 (12b-[(5-{[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-3,4a,8-trihydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

INCHI for NP0249171 (12b-[(5-{[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-3,4a,8-trihydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

Structure for NP0249171 (12b-[(5-{[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-3,4a,8-trihydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

3D Structure for NP0249171 (12b-[(5-{[4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-3,4a,8-trihydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)