NP-MRD: Showing NP-Card for genistein 7-O-alpha-L-rhamnopyranoside-4'-O-(6'''-O-alpha-L-rhamnopyranos+ (NP0033581)

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Record Information

Version

2.0

Created at

2021-06-20 17:33:46 UTC

Updated at

2021-06-30 00:03:26 UTC

NP-MRD ID

NP0033581

Secondary Accession Numbers

None

Natural Product Identification

Common Name

genistein 7-O-alpha-L-rhamnopyranoside-4'-O-(6'''-O-alpha-L-rhamnopyranos+

Provided By

JEOL Database JEOL Logo

Description

genistein 7-O-alpha-L-rhamnopyranoside-4'-O-(6'''-O-alpha-L-rhamnopyranos+ is found in Sophora japonica. genistein 7-O-alpha-L-rhamnopyranoside-4'-O-(6'''-O-alpha-L-rhamnopyranos+ was first documented in 2008 (Tang, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119333D          

112118  0  0  0  0            999 V2000
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M  END

     RDKit          3D

112118  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202119333D          

112118  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0033581

> <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])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])=C1[H])C1=C([H])C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H50O23/c1-12-23(42)28(47)32(51)36(56-12)55-11-21-27(46)31(50)35(62-38-34(53)30(49)26(45)20(9-40)60-38)39(61-21)58-15-5-3-14(4-6-15)17-10-54-19-8-16(7-18(41)22(19)25(17)44)59-37-33(52)29(48)24(43)13(2)57-37/h3-8,10,12-13,20-21,23-24,26-43,45-53H,9,11H2,1-2H3/t12-,13-,20+,21+,23-,24-,26+,27+,28+,29+,30-,31-,32+,33+,34+,35+,36+,37+,38-,39+/m0/s1

> <INCHI_KEY>
MIWHJCSFQVQUHS-OXRWXHJXSA-N

> <FORMULA>
C39H50O23

> <MOLECULAR_WEIGHT>
886.806

> <EXACT_MASS>
886.27428787

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
88.03498370586432

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-5-hydroxy-7-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-2.907115154999998

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.770675171477007

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.282020044161847

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

> <JCHEM_POLAR_SURFACE_AREA>
363.13000000000005

> <JCHEM_REFRACTIVITY>
197.71090000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-5-hydroxy-7-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

112118  0  0  0  0  0  0  0  0999 V2000
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   -2.8202   -3.2128    7.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0475   -5.7727    3.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3251   -5.3260    0.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6170   -7.6206   -5.8478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918   -8.1342   -4.8162 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3959   -9.1962   -5.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2764   -6.9117   -5.3310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6686   -7.2549   -5.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2320   -4.1888   -5.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0385   -1.5834    2.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518   -3.3019    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0468   -2.7935    4.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -4.7481    7.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425   -2.7616    8.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0570   -5.4083    6.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035   -5.8212    4.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989   -6.3386    4.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499   -6.3151    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282   -5.5501    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003   -4.9719   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   -6.7664   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -8.6570   -4.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873   -8.3576   -6.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5378   -9.1959   -6.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   -6.6894   -6.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084   -7.3332   -4.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
 55 56  1  0
 53 54  1  0
 40 41  1  0
  6  5  1  0
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 53103  1  1
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 50100  1  0
 51101  1  1
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 39 90  1  0
 38 89  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.668  -4.438  -4.995  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.033  -5.700  -4.420  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.363  -5.439  -4.252  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.088  -6.546  -3.698  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.617  -6.855  -2.387  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.975  -5.859  -1.432  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.194  -6.076  -0.125  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.788  -5.317   0.944  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.195  -4.026   1.173  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.279  -3.237  -0.016  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.246  -1.876   0.079  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -1.214  -1.147  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.304   0.183  -1.210  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.189   0.945  -0.043  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.164   2.416  -0.109  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.006   3.151   0.633  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.097   4.522   0.660  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.258   5.236  -0.159  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.374   6.629  -0.121  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.554   7.421  -0.927  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.569   8.786  -0.994  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.277   9.502   0.028  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.691   9.415  -0.171  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.432  10.134   0.824  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.914   9.893   0.554  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.092  11.632   0.794  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.742  12.321   1.866  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.576  11.828   0.929  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.274  13.218   0.728  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.819  10.972  -0.082  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.080  11.515  -1.396  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.371   6.806  -1.777  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.485   5.417  -1.811  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.421   4.897  -2.664  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.331   4.626  -1.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.242   3.157  -1.011  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.575   2.604  -1.742  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.094   0.274   1.185  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.123  -1.126   1.247  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.277  -4.179   1.651  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.279  -4.221   3.097  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.523  -3.855   3.696  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.288  -2.762   4.590  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.923  -3.106   5.938  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.473  -3.749   5.997  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.414  -2.919   5.323  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.992  -3.983   6.623  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.820  -3.213   7.510  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.939  -4.625   5.602  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.600  -5.758   6.188  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.164  -5.083   4.377  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.047  -5.773   3.472  0.00  0.00           O+0
HETATM   53  C   UNK     0      -0.901  -5.468   1.087  0.00  0.00           C+0
HETATM   54  O   UNK     0      -2.325  -5.326   0.930  0.00  0.00           O+0
HETATM   55  C   UNK     0      -0.315  -5.803  -0.286  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.011  -6.934  -0.828  0.00  0.00           O+0
HETATM   57  C   UNK     0       1.965  -7.803  -4.580  0.00  0.00           C+0
HETATM   58  O   UNK     0       2.617  -7.621  -5.848  0.00  0.00           O+0
HETATM   59  C   UNK     0       0.492  -8.134  -4.816  0.00  0.00           C+0
HETATM   60  O   UNK     0       0.396  -9.196  -5.785  0.00  0.00           O+0
HETATM   61  C   UNK     0      -0.276  -6.912  -5.331  0.00  0.00           C+0
HETATM   62  O   UNK     0      -1.669  -7.255  -5.413  0.00  0.00           O+0
HETATM   63  H   UNK     0      -0.475  -3.583  -4.337  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.750  -4.547  -5.111  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.232  -4.189  -5.969  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.490  -5.871  -3.439  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.144  -6.250  -3.654  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.051  -5.927  -1.235  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.781  -4.858  -1.831  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.320  -7.131   0.150  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.815  -3.585   1.961  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.424  -1.787  -2.068  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.368   0.664  -2.184  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.740   2.731   1.311  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.127   7.063   0.530  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.006   9.112   1.019  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.203   9.713   1.811  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.545  10.379   1.304  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.131   8.820   0.559  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.196  10.265  -0.438  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.441  12.085  -0.142  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.346  13.216   1.877  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.261  11.581   1.949  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.209  13.326  -0.245  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.264  11.056   0.064  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.947  10.775  -2.023  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.009   7.410  -2.418  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.394   3.916  -2.588  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.985   0.833   2.113  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.038  -1.583   2.226  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.852  -3.302   1.329  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.211  -3.465   2.938  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.854  -2.143   6.459  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.801  -3.861   7.036  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.502  -4.737   5.530  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.047  -2.793   4.427  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.526  -4.748   7.254  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.243  -2.762   8.152  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.739  -3.933   5.308  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.057  -5.408   6.980  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.403  -5.821   4.657  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.599  -6.339   4.057  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.750  -6.315   1.768  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.728  -5.550   1.800  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.500  -4.972  -0.977  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.953  -6.766  -0.616  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.454  -8.657  -4.096  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.287  -8.358  -6.402  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.029  -8.506  -3.894  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.538  -9.196  -6.078  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.050  -6.689  -6.354  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.008  -7.333  -4.502  0.00  0.00           H+0
CONECT    1    2   63   64   65                                             
CONECT    2    3   61    1   66                                             
CONECT    3    2    4                                                       
CONECT    4   57    3    5   67                                             
CONECT    5    6    4                                                       
CONECT    6    5    7   68   69                                             
CONECT    7   55    8    6   70                                             
CONECT    8    7    9                                                       
CONECT    9   40    8   10   71                                             
CONECT   10   11    9                                                       
CONECT   11   12   39   10                                                  
CONECT   12   13   11   72                                                  
CONECT   13   14   12   73                                                  
CONECT   14   15   13   38                                                  
CONECT   15   36   16   14                                                  
CONECT   16   15   17   74                                                  
CONECT   17   18   16                                                       
CONECT   18   19   35   17                                                  
CONECT   19   18   20   75                                                  
CONECT   20   32   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   23   30   21   76                                             
CONECT   23   22   24                                                       
CONECT   24   23   26   25   77                                             
CONECT   25   24   78   79   80                                             
CONECT   26   24   28   27   81                                             
CONECT   27   26   82                                                       
CONECT   28   26   30   29   83                                             
CONECT   29   28   84                                                       
CONECT   30   28   22   31   85                                             
CONECT   31   30   86                                                       
CONECT   32   20   33   87                                                  
CONECT   33   32   35   34                                                  
CONECT   34   33   88                                                       
CONECT   35   33   18   36                                                  
CONECT   36   35   15   37                                                  
CONECT   37   36                                                            
CONECT   38   39   14   89                                                  
CONECT   39   11   38   90                                                  
CONECT   40   41    9   53   91                                             
CONECT   41   40   42                                                       
CONECT   42   51   43   41   92                                             
CONECT   43   44   42                                                       
CONECT   44   47   43   45   93                                             
CONECT   45   46   44   94   95                                             
CONECT   46   45   96                                                       
CONECT   47   49   44   48   97                                             
CONECT   48   47   98                                                       
CONECT   49   51   47   50   99                                             
CONECT   50   49  100                                                       
CONECT   51   42   49   52  101                                             
CONECT   52   51  102                                                       
CONECT   53   54   40   55  103                                             
CONECT   54   53  104                                                       
CONECT   55   56   53    7  105                                             
CONECT   56   55  106                                                       
CONECT   57   59    4   58  107                                             
CONECT   58   57  108                                                       
CONECT   59   61   57   60  109                                             
CONECT   60   59  110                                                       
CONECT   61    2   59   62  111                                             
CONECT   62   61  112                                                       
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    2                                                            
CONECT   67    4                                                            
CONECT   68    6                                                            
CONECT   69    6                                                            
CONECT   70    7                                                            
CONECT   71    9                                                            
CONECT   72   12                                                            
CONECT   73   13                                                            
CONECT   74   16                                                            
CONECT   75   19                                                            
CONECT   76   22                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   25                                                            
CONECT   80   25                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   28                                                            
CONECT   84   29                                                            
CONECT   85   30                                                            
CONECT   86   31                                                            
CONECT   87   32                                                            
CONECT   88   34                                                            
CONECT   89   38                                                            
CONECT   90   39                                                            
CONECT   91   40                                                            
CONECT   92   42                                                            
CONECT   93   44                                                            
CONECT   94   45                                                            
CONECT   95   45                                                            
CONECT   96   46                                                            
CONECT   97   47                                                            
CONECT   98   48                                                            
CONECT   99   49                                                            
CONECT  100   50                                                            
CONECT  101   51                                                            
CONECT  102   52                                                            
CONECT  103   53                                                            
CONECT  104   54                                                            
CONECT  105   55                                                            
CONECT  106   56                                                            
CONECT  107   57                                                            
CONECT  108   58                                                            
CONECT  109   59                                                            
CONECT  110   60                                                            
CONECT  111   61                                                            
CONECT  112   62                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  236    0
END

RDKit          3D

112118  0  0  0  0  0  0  0  0999 V2000
   -0.6677   -4.4375   -4.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₀O₂₃

Average Mass

886.8060 Da

Monoisotopic Mass

886.27429 Da

IUPAC Name

3-(4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-5-hydroxy-7-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-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])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])=C1[H])C1=C([H])C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C39H50O23/c1-12-23(42)28(47)32(51)36(56-12)55-11-21-27(46)31(50)35(62-38-34(53)30(49)26(45)20(9-40)60-38)39(61-21)58-15-5-3-14(4-6-15)17-10-54-19-8-16(7-18(41)22(19)25(17)44)59-37-33(52)29(48)24(43)13(2)57-37/h3-8,10,12-13,20-21,23-24,26-43,45-53H,9,11H2,1-2H3/t12-,13-,20+,21+,23-,24-,26+,27+,28+,29+,30-,31-,32+,33+,34+,35+,36+,37+,38-,39+/m0/s1

InChI Key

MIWHJCSFQVQUHS-OXRWXHJXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Styphnolobium japonicum	JEOL database	Tang, Y., et al, J. Nat. Prod. 71, 448 (2008)

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	-0.44	ALOGPS
logP	-2.9	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	7.28	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	363.13 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	197.71 m³·mol⁻¹	ChemAxon
Polarizability	88.03 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

Not Available

References

General References

Tang, Y., et al. (2008). Tang, Y., et al, J. Nat. Prod. 71, 448 (2008) . J. Nat. Prod..

Showing NP-Card for genistein 7-O-alpha-L-rhamnopyranoside-4'-O-(6'''-O-alpha-L-rhamnopyranos+ (NP0033581)

MOL for NP0033581 (genistein 7-O-alpha-L-rhamnopyranoside-4'-O-(6'''-O-alpha-L-rhamnopyranos+)

3D MOL for NP0033581 (genistein 7-O-alpha-L-rhamnopyranoside-4'-O-(6'''-O-alpha-L-rhamnopyranos+)

3D SDF for NP0033581 (genistein 7-O-alpha-L-rhamnopyranoside-4'-O-(6'''-O-alpha-L-rhamnopyranos+)

3D-SDF for NP0033581 (genistein 7-O-alpha-L-rhamnopyranoside-4'-O-(6'''-O-alpha-L-rhamnopyranos+)

PDB for NP0033581 (genistein 7-O-alpha-L-rhamnopyranoside-4'-O-(6'''-O-alpha-L-rhamnopyranos+)

3D PDB for NP0033581 (genistein 7-O-alpha-L-rhamnopyranoside-4'-O-(6'''-O-alpha-L-rhamnopyranos+)

SMILES for NP0033581 (genistein 7-O-alpha-L-rhamnopyranoside-4'-O-(6'''-O-alpha-L-rhamnopyranos+)

INCHI for NP0033581 (genistein 7-O-alpha-L-rhamnopyranoside-4'-O-(6'''-O-alpha-L-rhamnopyranos+)

Structure for NP0033581 (genistein 7-O-alpha-L-rhamnopyranoside-4'-O-(6'''-O-alpha-L-rhamnopyranos+)

3D Structure for NP0033581 (genistein 7-O-alpha-L-rhamnopyranoside-4'-O-(6'''-O-alpha-L-rhamnopyranos+)