NP-MRD: Showing NP-Card for 5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy}-2,3,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-4a-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydrotetraphene-1,7,12-trione (NP0224029)

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Record Information

Version

2.0

Created at

2022-09-06 02:17:01 UTC

Updated at

2022-09-06 02:17:01 UTC

NP-MRD ID

NP0224029

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

5-{[4,5-Dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy}-2,3,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-4a-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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. 5-{[4,5-Dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy}-2,3,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-4a-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191517062D          

 58 64  0  0  0  0            999 V2000
    5.3052   -1.9262    0.0000 C   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
    4.2251   -0.9907    0.0000 O   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
    2.8748   -1.4584    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
    3.9550   -2.3939    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
    3.1449   -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
    3.8846   -1.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8256   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0260    0.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7651    1.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453    0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9255    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8453    3.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1449    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1744    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4149    3.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5753    3.8425    0.0000 S   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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 10 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
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 39 40  1  0  0  0  0
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 48 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

104110  0  0  0  0  0  0  0  0999 V2000
    2.2987    0.3570    5.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6979    1.0142    4.2370 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.8301    0.5485    1.7018 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004191517062D          

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M  END
> <DATABASE_ID>
NP0224029

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(CCC1O)OC12C(=O)C(O)C(C)(O)CC1(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1S)=CC1=C2C(=O)C2=CC=CC(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H46O20S/c1-12-15(40)6-7-20(52-12)56-37-22-14(23(42)21-13(24(22)43)4-3-5-16(21)41)8-19(55-34-30(58)28(47)26(45)18(10-39)54-34)36(37,11-35(2,51)31(49)32(37)50)57-33-29(48)27(46)25(44)17(9-38)53-33/h3-5,8,12,15,17-18,20,25-31,33-34,38-41,44-49,51,58H,6-7,9-11H2,1-2H3

> <INCHI_KEY>
KEUROTUPDRFQFB-UHFFFAOYSA-N

> <FORMULA>
C37H46O20S

> <MOLECULAR_WEIGHT>
842.82

> <EXACT_MASS>
842.230315055

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
80.20020621716851

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-3.3585478743333343

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.307880184905862

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.173752400205098

> <JCHEM_PKA_STRONGEST_BASIC>
-3.484455931148422

> <JCHEM_POLAR_SURFACE_AREA>
329.12

> <JCHEM_REFRACTIVITY>
193.9145

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.63e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       9.903  -3.595   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.391  -3.304   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.887  -1.849   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.375  -1.558   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.366  -2.722   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.870  -4.178   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.383  -4.469   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.887  -5.924   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.870  -0.103   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.879   1.061   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.383  -0.394   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.251  -1.929   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.895  -0.685   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.399  -2.140   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.903   0.479   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.874  -0.716   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.249   1.228   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.399   1.934   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.887   2.225   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.895   3.389   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.407   3.098   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.911   1.643   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.424   1.352   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.928  -0.103   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.440  -0.394   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.432   2.516   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.944   2.225   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.928   3.971   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.936   5.135   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.415   4.262   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.911   5.718   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.383   3.680   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.870   3.971   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.366   1.352   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.358   0.188   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.862  -1.267   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.846   0.479   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.838  -0.685   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.326  -0.394   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.179   1.061   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.830   2.225   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.326   3.680   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.342   1.934   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.350   3.098   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.846   4.553   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.391   4.844   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.887   6.300   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.375   6.591   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.870   8.046   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.358   8.337   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.350   7.173   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       6.879   9.210   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       6.375  10.665   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       8.391   8.919   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       9.399  10.083   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       8.895   7.464   0.000  0.00  0.00           C+0
HETATM   58  S   UNK     0      10.407   7.173   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   19   35                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19                                                       
CONECT   19   18   10   20   32                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   21   31                                                  
CONECT   31   30                                                            
CONECT   32   19   33   47                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   45                                                  
CONECT   35   34   10   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   38   45                                                  
CONECT   45   44   34   46                                                  
CONECT   46   45                                                            
CONECT   47   32   48                                                       
CONECT   48   47   49   57                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   50   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   48   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₇H₄₆O₂₀S

Average Mass

842.8200 Da

Monoisotopic Mass

842.23032 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(CCC1O)OC12C(=O)C(O)C(C)(O)CC1(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1S)=CC1=C2C(=O)C2=CC=CC(O)=C2C1=O

InChI Identifier

InChI=1S/C37H46O20S/c1-12-15(40)6-7-20(52-12)56-37-22-14(23(42)21-13(24(22)43)4-3-5-16(21)41)8-19(55-34-30(58)28(47)26(45)18(10-39)54-34)36(37,11-35(2,51)31(49)32(37)50)57-33-29(48)27(46)25(44)17(9-38)53-33/h3-5,8,12,15,17-18,20,25-31,33-34,38-41,44-49,51,58H,6-7,9-11H2,1-2H3

InChI Key

KEUROTUPDRFQFB-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
Disaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Cyclic alcohol
Vinylogous acid
Tertiary alcohol
Ketone
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Alkylthiol
Alcohol
Organosulfur compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Primary 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	-0.97	ALOGPS
logP	-3.4	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	8.17	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	329.12 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	193.91 m³·mol⁻¹	ChemAxon
Polarizability	80.2 Å³	ChemAxon
Number of Rings	7	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

13858846

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy}-2,3,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-4a-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydrotetraphene-1,7,12-trione (NP0224029)

MOL for NP0224029 (5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy}-2,3,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-4a-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydrotetraphene-1,7,12-trione)

3D MOL for NP0224029 (5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy}-2,3,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-4a-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydrotetraphene-1,7,12-trione)

3D SDF for NP0224029 (5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy}-2,3,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-4a-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydrotetraphene-1,7,12-trione)

3D-SDF for NP0224029 (5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy}-2,3,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-4a-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydrotetraphene-1,7,12-trione)

PDB for NP0224029 (5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy}-2,3,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-4a-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydrotetraphene-1,7,12-trione)

3D PDB for NP0224029 (5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy}-2,3,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-4a-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydrotetraphene-1,7,12-trione)

SMILES for NP0224029 (5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy}-2,3,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-4a-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydrotetraphene-1,7,12-trione)

INCHI for NP0224029 (5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy}-2,3,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-4a-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydrotetraphene-1,7,12-trione)

Structure for NP0224029 (5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy}-2,3,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-4a-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydrotetraphene-1,7,12-trione)

3D Structure for NP0224029 (5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy}-2,3,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-4a-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydrotetraphene-1,7,12-trione)