NP-MRD: Showing NP-Card for torososide b (NP0187195)

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Record Information

Version

2.0

Created at

2022-09-04 03:16:52 UTC

Updated at

2022-09-04 03:16:52 UTC

NP-MRD ID

NP0187195

Secondary Accession Numbers

None

Natural Product Identification

Common Name

torososide b

Description

Torososide B belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Torososide B is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. torososide b was first documented in 1999 (PMID: 10434393). Based on a literature review very few articles have been published on torososide B (PMID: 32772313).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042205162D          

 65 71  0  0  1  0            999 V2000
    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
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  1  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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  1  0  0  0
 23 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  6  0  0  0
 19 43  1  0  0  0  0
 12 43  1  0  0  0  0
 43 44  1  1  0  0  0
  9 45  1  0  0  0  0
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 47 48  1  6  0  0  0
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  7 49  1  0  0  0  0
 49 50  1  1  0  0  0
  5 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
  3 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
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 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
 56 63  1  0  0  0  0
 63 64  1  0  0  0  0
 51 64  1  0  0  0  0
 64 65  2  0  0  0  0
M  END

     RDKit          3D

117123  0  0  0  0  0  0  0  0999 V2000
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   -7.8384   -2.8330   -4.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
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 57112  1  0
 53111  1  0
M  END


  Mrv1652309042205162D          

 65 71  0  0  1  0            999 V2000
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   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  1  6  0  0  0
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 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 19  1  0  0  0  0
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 21 20  1  1  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  1  0  0  0
 23 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  6  0  0  0
 19 43  1  0  0  0  0
 12 43  1  0  0  0  0
 43 44  1  1  0  0  0
  9 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
  7 49  1  0  0  0  0
 49 50  1  1  0  0  0
  5 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
  3 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
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 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
 56 63  1  0  0  0  0
 63 64  1  0  0  0  0
 51 64  1  0  0  0  0
 64 65  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0187195

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O25/c1-11-3-13-21(15(43)4-11)28(49)22-14(23(13)44)5-12(57-2)6-16(22)60-39-33(54)30(51)25(46)19(63-39)10-59-38-35(56)36(27(48)18(8-42)62-38)65-40-34(55)31(52)26(47)20(64-40)9-58-37-32(53)29(50)24(45)17(7-41)61-37/h3-6,17-20,24-27,29-43,45-48,50-56H,7-10H2,1-2H3/t17-,18-,19-,20-,24-,25-,26-,27-,29+,30+,31+,32-,33-,34-,35-,36+,37-,38-,39-,40+/m1/s1

> <INCHI_KEY>
PIFVMMPDYLWDPU-QFKVYBHTSA-N

> <FORMULA>
C40H52O25

> <MOLECULAR_WEIGHT>
932.831

> <EXACT_MASS>
932.279767174

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
90.56069808778392

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-8-hydroxy-3-methoxy-6-methyl-9,10-dihydroanthracene-9,10-dione

> <JCHEM_LOGP>
-4.263249475333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.692637974195067

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.29668495441178

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721304886

> <JCHEM_POLAR_SURFACE_AREA>
400.43000000000006

> <JCHEM_REFRACTIVITY>
206.0015000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002  15.400   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.669  15.400   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.337  13.860   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.670  11.550   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      17.338   8.470   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      18.672   6.160   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      20.005   2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      17.338   2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.670   3.850   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      14.670   6.930   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      18.672  10.780   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      18.672  13.860   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.004  15.400   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.337  10.780   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   53                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   49                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   45                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   43                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   43                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   41                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   37                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   26   36                                                  
CONECT   36   35                                                            
CONECT   37   23   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   21   42                                                  
CONECT   42   41                                                            
CONECT   43   19   12   44                                                  
CONECT   44   43                                                            
CONECT   45    9   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47    7   50                                                  
CONECT   50   49                                                            
CONECT   51    5   52   64                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52    3                                                       
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   63                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   56   64                                                  
CONECT   64   63   51   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

View in JSmol

Synonyms

Value	Source
Physcion-8-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside	ChEBI
Physcion-8-O-b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside	Generator
Physcion-8-O-β-D-glucopyranosyl-(1->6)-β-D-glucopyranosyl-(1->3)-β-D-glucopyranosyl-(1->6)-β-D-glucopyranoside	Generator
Torososide-b	MeSH

Chemical Formula

C₄₀H₅₂O₂₅

Average Mass

932.8310 Da

Monoisotopic Mass

932.27977 Da

IUPAC Name

1-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-8-hydroxy-3-methoxy-6-methyl-9,10-dihydroanthracene-9,10-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1

InChI Identifier

InChI=1S/C40H52O25/c1-11-3-13-21(15(43)4-11)28(49)22-14(23(13)44)5-12(57-2)6-16(22)60-39-33(54)30(51)25(46)19(63-39)10-59-38-35(56)36(27(48)18(8-42)62-38)65-40-34(55)31(52)26(47)20(64-40)9-58-37-32(53)29(50)24(45)17(7-41)61-37/h3-6,17-20,24-27,29-43,45-48,50-56H,7-10H2,1-2H3/t17-,18-,19-,20-,24-,25-,26-,27-,29+,30+,31+,32-,33-,34-,35-,36+,37-,38-,39-,40+/m1/s1

InChI Key

PIFVMMPDYLWDPU-QFKVYBHTSA-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 oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
9,10-anthraquinone
Anthraquinone
Phenolic glycoside
Anthracene
Glycosyl compound
O-glycosyl compound
Anisole
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Oxane
Vinylogous acid
Secondary alcohol
Ketone
Acetal
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Primary alcohol
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

phenols (CHEBI:66257 )
tetrasaccharide derivative (CHEBI:66257 )
anthraquinone (CHEBI:66257 )

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	-4.3	ChemAxon
pKa (Strongest Acidic)	8.3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	400.43 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	206 m³·mol⁻¹	ChemAxon
Polarizability	90.56 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

8163990

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9988405

PDB ID

Not Available

ChEBI ID

66257

Good Scents ID

Not Available

References

General References

Khanal P, Patil BM, Chand J, Naaz Y: Anthraquinone Derivatives as an Immune Booster and their Therapeutic Option Against COVID-19. Nat Prod Bioprospect. 2020 Oct;10(5):325-335. doi: 10.1007/s13659-020-00260-2. Epub 2020 Aug 8. [PubMed:32772313 ]
Kanno M, Shibano T, Takido M, Kitanaka S: Antiallergic agent from natural sources. 2. Structures and leukotriene release-inhibitory effect of torososide B and torosachrysone 8-O-6"-malonyl beta-gentiobioside from Cassia torosa Cav. Chem Pharm Bull (Tokyo). 1999 Jul;47(7):915-8. doi: 10.1248/cpb.47.915. [PubMed:10434393 ]
LOTUS database [Link]

Showing NP-Card for torososide b (NP0187195)

MOL for NP0187195 (torososide b)

3D MOL for NP0187195 (torososide b)

3D SDF for NP0187195 (torososide b)

3D-SDF for NP0187195 (torososide b)

PDB for NP0187195 (torososide b)

3D PDB for NP0187195 (torososide b)

SMILES for NP0187195 (torososide b)

INCHI for NP0187195 (torososide b)

Structure for NP0187195 (torososide b)

3D Structure for NP0187195 (torososide b)