NP-MRD: Showing NP-Card for (+)-Bonaspectin C 4''-beta-glucoside (NP0075147)

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Record Information

Version

2.0

Created at

2022-04-28 20:26:59 UTC

Updated at

2022-04-28 20:26:59 UTC

NP-MRD ID

NP0075147

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Bonaspectin C 4''-beta-glucoside

Description

(2S,3R,4S,5S,6R)-2-{4-[(2S)-2-{4-[(2S,3S,4S,5S)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}propyl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. (+)-Bonaspectin C 4''-beta-glucoside is found in Bonamia spectabilis. Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-2-{4-[(2S)-2-{4-[(2S,3S,4S,5S)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}propyl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282222272D          

 55 59  0  0  1  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -5.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052   -5.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -5.9305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9106   -6.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -6.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8738   -9.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2027  -11.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7378   -3.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733   -2.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   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
  1  5  1  0  0  0  0
  4  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  6  0  0  0
 31 34  1  1  0  0  0
 30 35  1  6  0  0  0
 29 36  1  1  0  0  0
 36 37  1  0  0  0  0
 20 38  1  0  0  0  0
 38 39  1  0  0  0  0
  8 40  1  0  0  0  0
 40 41  1  0  0  0  0
  3 42  1  1  0  0  0
  2 43  1  6  0  0  0
  1 44  1  1  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
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 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 47 52  1  0  0  0  0
 52 53  1  0  0  0  0
 46 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

109113  0  0  0  0  0  0  0  0999 V2000
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 33 83  1  1
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 35 85  1  6
 36 86  1  0
M  END


  Mrv1652304282222272D          

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    0.7178  -10.4525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2027  -11.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    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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   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   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
  1  5  1  0  0  0  0
  4  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  9 14  1  0  0  0  0
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 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  6  0  0  0
 31 34  1  1  0  0  0
 30 35  1  6  0  0  0
 29 36  1  1  0  0  0
 36 37  1  0  0  0  0
 20 38  1  0  0  0  0
 38 39  1  0  0  0  0
  8 40  1  0  0  0  0
 40 41  1  0  0  0  0
  3 42  1  1  0  0  0
  2 43  1  6  0  0  0
  1 44  1  1  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 47 52  1  0  0  0  0
 52 53  1  0  0  0  0
 46 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0075147

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C[C@H](C)OC2=C(OC)C=C(C=C2OC)[C@H]2O[C@@H]([C@@H](C)[C@@H]2C)C2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O15/c1-19(11-22-12-25(45-4)39(26(13-22)46-5)55-40-34(44)33(43)32(42)31(18-41)53-40)52-38-29(49-8)16-24(17-30(38)50-9)36-21(3)20(2)35(54-36)23-14-27(47-6)37(51-10)28(15-23)48-7/h12-17,19-21,31-36,40-44H,11,18H2,1-10H3/t19-,20-,21-,31+,32+,33-,34+,35-,36-,40-/m0/s1

> <INCHI_KEY>
CFECAYJMAJRTKH-PAMFIRORSA-N

> <FORMULA>
C40H54O15

> <MOLECULAR_WEIGHT>
774.857

> <EXACT_MASS>
774.346271039

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
82.03901004476833

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{4-[(2S)-2-{4-[(2S,3S,4S,5S)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}propyl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.425478735666667

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.195995668864427

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199887080259165

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923662076965

> <JCHEM_POLAR_SURFACE_AREA>
182.44999999999996

> <JCHEM_REFRACTIVITY>
197.67959999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{4-[(2S)-2-{4-[(2S,3S,4S,5S)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}propyl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.580  -3.215   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.288  -8.578   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.661  -9.985   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.130 -10.146   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.724  -9.663   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.098 -11.070   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.566 -11.231   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.003 -12.316   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.377 -13.723   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.282 -14.969   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.656 -16.376   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.124 -16.537   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.219 -15.291   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.845 -13.884   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.687 -15.452   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.782 -14.206   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.498 -17.944   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.966 -18.105   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.061 -16.859   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.471 -17.020   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.097 -18.426   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.192 -19.672   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.340 -19.511   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.245 -20.757   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.818 -21.079   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.629 -18.587   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.376 -15.774   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.907 -15.935   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.561 -17.622   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.935 -19.028   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.977  -6.850   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.604  -5.443   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.001   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  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2    5   44                                                  
CONECT    2    1    3   43                                                  
CONECT    3    2    4   42                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   40                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   38                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   27   33                                                  
CONECT   33   32                                                            
CONECT   34   31                                                            
CONECT   35   30                                                            
CONECT   36   29   37                                                       
CONECT   37   36                                                            
CONECT   38   20   39                                                       
CONECT   39   38                                                            
CONECT   40    8   41                                                       
CONECT   41   40                                                            
CONECT   42    3                                                            
CONECT   43    2                                                            
CONECT   44    1   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   54                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48   44                                                       
CONECT   50   48   51                                                       
CONECT   51   50                                                            
CONECT   52   47   53                                                       
CONECT   53   52                                                            
CONECT   54   46   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₄O₁₅

Average Mass

774.8570 Da

Monoisotopic Mass

774.34627 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{4-[(2S)-2-{4-[(2S,3S,4S,5S)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}propyl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-{4-[(2S)-2-{4-[(2S,3S,4S,5S)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy}propyl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

COC1=CC(C[C@H](C)OC2=C(OC)C=C(C=C2OC)[C@H]2O[C@@H]([C@@H](C)[C@@H]2C)C2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C40H54O15/c1-19(11-22-12-25(45-4)39(26(13-22)46-5)55-40-34(44)33(43)32(42)31(18-41)53-40)52-38-29(49-8)16-24(17-30(38)50-9)36-21(3)20(2)35(54-36)23-14-27(47-6)37(51-10)28(15-23)48-7/h12-17,19-21,31-36,40-44H,11,18H2,1-10H3/t19-,20-,21-,31+,32+,33-,34+,35-,36-,40-/m0/s1

InChI Key

CFECAYJMAJRTKH-PAMFIRORSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Bonamia spectabilis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Furanoid lignan
7,7p-epoxylignan
Tetrahydrofuran lignan
Dibenzylbutane lignan skeleton
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
M-dimethoxybenzene
Dimethoxybenzene
Phenylpropane
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Tetrahydrofuran
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.82	ALOGPS
logP	3.43	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	182.45 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	197.68 m³·mol⁻¹	ChemAxon
Polarizability	82.04 Å³	ChemAxon
Number of Rings	5	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

162926353

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Bonaspectin C 4''-beta-glucoside (NP0075147)

MOL for NP0075147 ((+)-Bonaspectin C 4''-beta-glucoside)

3D MOL for NP0075147 ((+)-Bonaspectin C 4''-beta-glucoside)

3D SDF for NP0075147 ((+)-Bonaspectin C 4''-beta-glucoside)

3D-SDF for NP0075147 ((+)-Bonaspectin C 4''-beta-glucoside)

PDB for NP0075147 ((+)-Bonaspectin C 4''-beta-glucoside)

3D PDB for NP0075147 ((+)-Bonaspectin C 4''-beta-glucoside)

SMILES for NP0075147 ((+)-Bonaspectin C 4''-beta-glucoside)

INCHI for NP0075147 ((+)-Bonaspectin C 4''-beta-glucoside)

Structure for NP0075147 ((+)-Bonaspectin C 4''-beta-glucoside)

3D Structure for NP0075147 ((+)-Bonaspectin C 4''-beta-glucoside)