NP-MRD: Showing NP-Card for biochanin A 7-O-[beta-D-apiofuranosyl-(1-5)-beta-D-apiofuranosyl-(1-6)-be+ (NP0028757)

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Record Information

Version

2.0

Created at

2021-06-19 20:33:45 UTC

Updated at

2021-06-29 23:55:44 UTC

NP-MRD ID

NP0028757

Secondary Accession Numbers

None

Natural Product Identification

Common Name

biochanin A 7-O-[beta-D-apiofuranosyl-(1-5)-beta-D-apiofuranosyl-(1-6)-be+

Provided By

JEOL Database JEOL Logo

Description

biochanin A 7-O-[beta-D-apiofuranosyl-(1-5)-beta-D-apiofuranosyl-(1-6)-be+ is found in Andira inermis and Dalbergia sissoo. biochanin A 7-O-[beta-D-apiofuranosyl-(1-5)-beta-D-apiofuranosyl-(1-6)-be+ was first documented in 2001 (Farag, S. F., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122333D          

 88 93  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    2.9788    3.1069   -2.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984    1.1630   -4.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866   -1.0173   -5.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473   -0.2835   -5.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013    0.1841   -2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068   -3.2594   -3.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -3.0819   -4.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644   -3.5532   -2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2863   -4.9054   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4630   -2.2032   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6076   -0.7872   -2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8647    6.6800   -3.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8300    7.7397   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1148   -0.6533    5.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8180   -6.0088    2.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 41  1  0
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 46 47  1  0
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  7  8  2  0
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 39 37  1  0
 47 48  2  0
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 12 11  1  0
 37 16  1  0
  5  4  1  0
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 16 15  1  0
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 12 13  1  0
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 15 14  1  0
  3 50  1  0
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 32 74  1  0
M  END


  Mrv1652306192122333D          

 88 93  0  0  0  0            999 V2000
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   -2.5029   -7.8250    3.9325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498   -6.6046    3.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518   -6.2031    3.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102   -4.9174    3.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562   -4.0149    2.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811   -2.6691    2.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379   -2.2082    1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445   -0.9861    0.8723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462   -0.1133    1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903    1.1444    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    2.0925    2.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601    3.3584    1.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485    3.8551    0.4683 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7342    3.2691   -0.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    3.7093   -1.9012 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8975    2.9289   -3.0238 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6689    1.5223   -2.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312    0.7573   -3.8990 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3150    0.7797   -5.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4016   -1.6952   -2.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8353    5.7032   -3.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1232    7.3514   -0.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781    5.3784    0.4631 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5705    6.0341    1.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5029   -0.4376    3.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4473   -0.2835   -5.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 76  1  0  0  0  0
 32 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028757

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C(=C([H])OC2=C([H])C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[C@]4([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O18/c1-43-15-4-2-14(3-5-15)17-8-44-19-7-16(6-18(34)21(19)22(17)35)49-28-25(38)24(37)23(36)20(50-28)9-45-29-27(40)32(42,12-47-29)13-48-30-26(39)31(41,10-33)11-46-30/h2-8,20,23-30,33-34,36-42H,9-13H2,1H3/t20-,23-,24+,25-,26+,27+,28-,29-,30+,31+,32-/m1/s1

> <INCHI_KEY>
CKLMBUIIPNQRLI-RIEGEYRZSA-N

> <FORMULA>
C32H38O18

> <MOLECULAR_WEIGHT>
710.638

> <EXACT_MASS>
710.205814384

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
69.86314061865058

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R)-4-({[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-1.5982997676666661

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.473638418848731

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.282028290877946

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648685994496522

> <JCHEM_POLAR_SURFACE_AREA>
272.97999999999996

> <JCHEM_REFRACTIVITY>
161.65

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R)-4-({[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.689  -8.758   4.632  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.503  -7.825   3.933  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.950  -6.605   3.661  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.652  -6.203   3.972  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.210  -4.917   3.632  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.056  -4.015   2.975  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.581  -2.669   2.608  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.738  -2.208   1.357  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.345  -0.986   0.872  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.246  -0.113   1.750  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.590   1.144   1.247  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.188   2.092   2.080  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.560   3.358   1.714  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.048   3.855   0.468  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.734   3.269  -0.640  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.201   3.709  -1.901  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.898   2.929  -3.024  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.669   1.522  -2.830  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.231   0.757  -3.899  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.315   0.780  -5.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.622  -0.484  -5.043  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.947  -1.221  -3.743  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.036  -0.780  -2.702  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.848  -2.743  -3.900  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.490  -3.133  -4.223  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.243  -3.587  -3.103  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.642  -4.953  -3.316  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.076  -4.981  -3.389  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.562  -3.794  -2.572  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.876  -3.384  -2.958  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.570  -4.107  -1.065  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.996  -2.959  -0.321  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.525  -2.748  -2.971  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.402  -1.695  -2.005  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.355  -0.708  -3.444  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.338  -1.414  -4.205  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.417   5.221  -2.054  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.835   5.703  -3.265  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.792   5.957  -0.866  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.123   7.351  -0.955  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.278   5.378   0.463  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.571   6.034   1.527  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.463   1.759   3.410  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.119   0.503   3.907  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.412   0.260   5.222  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.503  -0.438   3.078  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.114  -1.770   3.569  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.366  -2.084   4.729  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.363  -4.425   2.675  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.801  -5.709   3.012  0.00  0.00           C+0
HETATM   51  H   UNK     0      -2.278  -9.668   4.784  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.407  -8.376   5.618  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.805  -9.028   4.044  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.045  -6.861   4.481  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.807  -4.630   3.893  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.206  -2.773   0.561  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.389   1.345   0.200  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.031   3.654   0.417  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.132   3.459  -1.934  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.509   3.233  -4.002  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.979   3.107  -2.987  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.198   1.163  -4.217  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.987  -1.017  -5.928  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.447  -0.284  -5.161  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.201   0.184  -2.590  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.207  -3.259  -3.001  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.476  -3.082  -4.731  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.664  -3.553  -2.172  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.442  -5.941  -3.013  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.374  -4.901  -4.441  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.180  -2.772  -2.258  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.286  -4.905  -0.844  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.588  -4.416  -0.695  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.463  -2.203  -0.658  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.792  -2.274  -3.924  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.574  -1.218  -2.251  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.608  -0.787  -2.381  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.208  -1.028  -3.998  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.489   5.449  -2.095  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.865   6.680  -3.196  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.303   5.911  -0.926  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.830   7.740  -0.105  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.341   5.610   0.605  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.842   5.584   2.352  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.942   2.481   4.067  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.115  -0.653   5.439  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.062  -3.750   2.184  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.818  -6.009   2.773  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3                                                       
CONECT    3    4   50    2                                                  
CONECT    4    5    3   54                                                  
CONECT    5    6    4   55                                                  
CONECT    6    5    7   49                                                  
CONECT    7   47    8    6                                                  
CONECT    8    7    9   56                                                  
CONECT    9   10    8                                                       
CONECT   10    9   11   46                                                  
CONECT   11   12   10   57                                                  
CONECT   12   11   13   43                                                  
CONECT   13   12   14                                                       
CONECT   14   41   15   13   58                                             
CONECT   15   16   14                                                       
CONECT   16   37   15   17   59                                             
CONECT   17   18   16   60   61                                             
CONECT   18   19   17                                                       
CONECT   19   35   20   18   62                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   63   64                                             
CONECT   22   35   21   23   24                                             
CONECT   23   22   65                                                       
CONECT   24   22   25   66   67                                             
CONECT   25   24   26                                                       
CONECT   26   33   27   25   68                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   69   70                                             
CONECT   29   33   28   30   31                                             
CONECT   30   29   71                                                       
CONECT   31   29   32   72   73                                             
CONECT   32   31   74                                                       
CONECT   33   29   26   34   75                                             
CONECT   34   33   76                                                       
CONECT   35   22   19   36   77                                             
CONECT   36   35   78                                                       
CONECT   37   39   16   38   79                                             
CONECT   38   37   80                                                       
CONECT   39   41   37   40   81                                             
CONECT   40   39   82                                                       
CONECT   41   14   39   42   83                                             
CONECT   42   41   84                                                       
CONECT   43   12   44   85                                                  
CONECT   44   45   43   46                                                  
CONECT   45   44   86                                                       
CONECT   46   47   44   10                                                  
CONECT   47   46    7   48                                                  
CONECT   48   47                                                            
CONECT   49   50    6   87                                                  
CONECT   50    3   49   88                                                  
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    8                                                            
CONECT   57   11                                                            
CONECT   58   14                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   19                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   26                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
CONECT   86   45                                                            
CONECT   87   49                                                            
CONECT   88   50                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  186    0
END

RDKit          3D

88 93  0  0  0  0  0  0  0  0999 V2000
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 32 74  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₈O₁₈

Average Mass

710.6380 Da

Monoisotopic Mass

710.20581 Da

IUPAC Name

7-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R)-4-({[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(=O)C(=C([H])OC2=C([H])C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[C@]4([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C32H38O18/c1-43-15-4-2-14(3-5-15)17-8-44-19-7-16(6-18(34)21(19)22(17)35)49-28-25(38)24(37)23(36)20(50-28)9-45-29-27(40)32(42,12-47-29)13-48-30-26(39)31(41,10-33)11-46-30/h2-8,20,23-30,33-34,36-42H,9-13H2,1H3/t20-,23-,24+,25-,26+,27+,28-,29-,30+,31+,32-/m1/s1

InChI Key

CKLMBUIIPNQRLI-RIEGEYRZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Andira inermis	Plant	KNApSAcK
Dalbergia sissoo	JEOL database	Farag, S. F., et al, Phytochemistry 57, 1263 (2001)

Chemical Taxonomy

Classification

Not classified

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	-0.43	ALOGPS
logP	-1.6	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	7.28	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	272.98 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	161.65 m³·mol⁻¹	ChemAxon
Polarizability	69.86 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Farag, S. F., et al. (2001). Farag, S. F., et al, Phytochemistry 57, 1263 (2001). Phytochem..

Showing NP-Card for biochanin A 7-O-[beta-D-apiofuranosyl-(1-5)-beta-D-apiofuranosyl-(1-6)-be+ (NP0028757)

MOL for NP0028757 (biochanin A 7-O-[beta-D-apiofuranosyl-(1-5)-beta-D-apiofuranosyl-(1-6)-be+)

3D MOL for NP0028757 (biochanin A 7-O-[beta-D-apiofuranosyl-(1-5)-beta-D-apiofuranosyl-(1-6)-be+)

3D SDF for NP0028757 (biochanin A 7-O-[beta-D-apiofuranosyl-(1-5)-beta-D-apiofuranosyl-(1-6)-be+)

3D-SDF for NP0028757 (biochanin A 7-O-[beta-D-apiofuranosyl-(1-5)-beta-D-apiofuranosyl-(1-6)-be+)

PDB for NP0028757 (biochanin A 7-O-[beta-D-apiofuranosyl-(1-5)-beta-D-apiofuranosyl-(1-6)-be+)

3D PDB for NP0028757 (biochanin A 7-O-[beta-D-apiofuranosyl-(1-5)-beta-D-apiofuranosyl-(1-6)-be+)

SMILES for NP0028757 (biochanin A 7-O-[beta-D-apiofuranosyl-(1-5)-beta-D-apiofuranosyl-(1-6)-be+)

INCHI for NP0028757 (biochanin A 7-O-[beta-D-apiofuranosyl-(1-5)-beta-D-apiofuranosyl-(1-6)-be+)

Structure for NP0028757 (biochanin A 7-O-[beta-D-apiofuranosyl-(1-5)-beta-D-apiofuranosyl-(1-6)-be+)

3D Structure for NP0028757 (biochanin A 7-O-[beta-D-apiofuranosyl-(1-5)-beta-D-apiofuranosyl-(1-6)-be+)