NP-MRD: Showing NP-Card for genistein 7-O-alpha-L-rhamnopyranosyl-4'-O-[(beta-D-glucopyranosyl)-(1-2)+ (NP0025847)

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Record Information

Version

2.0

Created at

2021-06-19 17:51:58 UTC

Updated at

2021-06-29 23:51:02 UTC

NP-MRD ID

NP0025847

Secondary Accession Numbers

None

Natural Product Identification

Common Name

genistein 7-O-alpha-L-rhamnopyranosyl-4'-O-[(beta-D-glucopyranosyl)-(1-2)+

Provided By

JEOL Database JEOL Logo

Description

genistein 7-O-alpha-L-rhamnopyranosyl-4'-O-[(beta-D-glucopyranosyl)-(1-2)+ is found in Sophora japonica. genistein 7-O-alpha-L-rhamnopyranosyl-4'-O-[(beta-D-glucopyranosyl)-(1-2)+ was first documented in 2001 (Tang, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119523D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119523D          

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M  END
> <DATABASE_ID>
NP0025847

> <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[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/C33H40O19/c1-11-21(37)25(41)28(44)31(47-11)49-14-6-16(36)20-17(7-14)46-10-15(22(20)38)12-2-4-13(5-3-12)48-33-30(27(43)24(40)19(9-35)51-33)52-32-29(45)26(42)23(39)18(8-34)50-32/h2-7,10-11,18-19,21,23-37,39-45H,8-9H2,1H3/t11-,18-,19+,21-,23-,24+,25+,26+,27-,28+,29-,30+,31-,32+,33+/m0/s1

> <INCHI_KEY>
GBAQGJJKVNSNNJ-NOUXRMRXSA-N

> <FORMULA>
C33H40O19

> <MOLECULAR_WEIGHT>
740.664

> <EXACT_MASS>
740.216379068

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
72.89133483445625

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-2.1831894760000004

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.870584220276765

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.2820229412993545

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595763173

> <JCHEM_POLAR_SURFACE_AREA>
304.21

> <JCHEM_REFRACTIVITY>
166.84130000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.88e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
   -1.3890   -7.9509    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   -7.9761   -0.2079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4486   -7.3995   -1.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228   -7.3010   -2.5014 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3081   -6.4200   -2.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811   -5.0773   -2.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204   -4.2806   -2.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341   -2.8933   -2.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977   -2.1955   -2.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951   -2.2847   -2.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2295   -0.8232   -2.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663   -0.0993   -2.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060   -0.2930   -1.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8795    1.1487   -1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277    1.7374   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037    3.1248   -0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230    3.9300   -1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    5.2872   -1.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766    6.0269   -0.4794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4255    7.3427   -0.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169    8.2680    0.3559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7905    9.5809    0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635   10.4812    1.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5104    8.4893    0.2306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0396    9.4617    1.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056    7.1640    0.4806 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6050    7.4094    0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    6.0381   -0.4253 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1332    4.7612    0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161    4.3451   -0.3874 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4354    4.7676    0.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    4.0982    1.7857 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8557    4.9346    2.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    6.2539    2.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365    2.6770    1.7894 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5410    1.8908    2.8205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746    2.0377    0.4309 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7271    0.6692    0.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909    2.8122   -0.6252 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9078    2.4694   -1.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384    3.3454   -2.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572    1.9639   -2.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -1.1868   -1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -2.5536   -1.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319   -3.0769   -2.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475   -4.4696   -2.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -8.6822   -3.0089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4822   -9.5289   -3.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -9.3713   -1.9577 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7790  -10.7209   -2.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921   -9.4029   -0.5961 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7136   -9.9856    0.3493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864   -8.3089    1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929   -8.5657    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205   -6.9310    1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812   -7.3466   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5808   -6.9321   -3.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842   -4.7432   -2.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010   -1.2382   -2.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6993    1.1263    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393    3.5495    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009    5.6057    0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589    7.8729    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660    9.3810    0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143   10.0759   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930   10.4982    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563    8.8610   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385    9.3796    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930    6.8904    1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946    6.6745    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606    6.1738   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264    4.8288   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792    4.0571    2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.4815    3.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    5.0221    2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070    6.6828    3.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    2.6834    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823    0.9610    2.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2445    1.9954    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228    0.3328   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    2.4738   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    1.6122   -2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733    3.9724   -3.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1443    1.5385   -3.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6393   -0.9208   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546   -5.0503   -1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -8.5762   -3.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953  -10.4230   -3.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4811   -8.8669   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360  -11.1339   -1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666  -10.0629   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051  -10.1817    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 32  1  0
 32 31  1  0
 31 30  1  0
 35 36  1  0
 37 38  1  0
 39 40  1  0
 51 49  1  0
 49 47  1  0
 47  4  1  0
  4  3  1  0
  3  2  1  0
  2 51  1  0
  4  5  1  0
 49 50  1  0
  6  7  2  0
 19 28  1  0
 28 26  1  0
 26 24  1  0
  6 46  1  0
  7  8  1  0
  8 10  2  0
 45 46  2  0
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 24 21  1  0
 21 20  1  0
 20 19  1  0
 24 25  1  0
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 45 44  1  0
 10 11  1  0
 11 13  1  0
 13 43  2  0
 43 44  1  0
 14 15  2  0
 28 29  1  0
 32 33  1  0
 22 23  1  0
 30 39  1  0
 33 34  1  0
 14 42  1  0
 15 16  1  0
 16 17  2  0
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 41 42  2  0
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  8  9  1  0
  6  5  1  0
 17 18  1  0
 30 29  1  0
 21 22  1  0
 19 18  1  0
 51 52  1  0
  2  1  1  0
 47 48  1  0
 30 72  1  6
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 24 67  1  6
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 51 91  1  6
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  1 53  1  0
  1 54  1  0
  1 55  1  0
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 42 84  1  0
  9 59  1  0
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      -1.389  -7.951   1.102  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.607  -7.976  -0.208  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.449  -7.399  -1.211  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.823  -7.301  -2.501  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.308  -6.420  -2.493  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.081  -5.077  -2.375  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220  -4.281  -2.525  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.134  -2.893  -2.422  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.298  -2.196  -2.595  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.095  -2.285  -2.160  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.230  -0.823  -2.026  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.766  -0.099  -2.070  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.606  -0.293  -1.821  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.880   1.149  -1.762  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.428   1.737  -0.611  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.604   3.125  -0.535  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.223   3.930  -1.605  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.330   5.287  -1.631  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.877   6.027  -0.479  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.426   7.343  -0.647  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.017   8.268   0.356  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.791   9.581   0.175  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.563  10.481   1.255  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.510   8.489   0.231  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.040   9.462   1.174  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.206   7.164   0.481  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.605   7.409   0.272  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.316   6.038  -0.425  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.133   4.761   0.097  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.416   4.345  -0.387  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.435   4.768   0.514  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.507   4.098   1.786  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.856   4.935   2.896  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.400   6.254   2.900  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.937   2.677   1.789  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.541   1.891   2.821  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.175   2.038   0.431  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.727   0.669   0.498  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.391   2.812  -0.625  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.908   2.469  -1.923  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.738   3.345  -2.776  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.557   1.964  -2.853  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.598  -1.187  -1.706  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.476  -2.554  -1.758  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.232  -3.077  -2.011  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.147  -4.470  -2.114  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.358  -8.682  -3.009  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.482  -9.529  -3.309  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.511  -9.371  -1.958  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.779 -10.721  -2.382  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.192  -9.403  -0.596  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.714  -9.986   0.349  0.00  0.00           O+0
HETATM   53  H   UNK     0      -0.786  -8.309   1.941  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.293  -8.566   1.029  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.720  -6.931   1.326  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.281  -7.347  -0.069  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.581  -6.932  -3.204  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.184  -4.743  -2.727  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.101  -1.238  -2.527  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.699   1.126   0.247  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.039   3.550   0.363  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.301   5.606   0.439  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.259   7.873   1.352  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.866   9.381   0.121  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.514  10.076  -0.763  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.593  10.498   1.404  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.256   8.861  -0.770  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.939   9.380   1.139  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.093   6.890   1.536  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.095   6.675   0.709  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.061   6.174  -1.448  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.626   4.829  -1.348  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.579   4.057   2.015  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.037   4.481   3.877  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.776   5.022   2.745  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.107   6.683   3.723  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.860   2.683   2.002  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.382   0.961   2.554  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.244   1.995   0.195  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.723   0.333  -0.422  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.354   2.474  -0.622  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.500   1.612  -2.168  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.473   3.972  -3.624  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.144   1.539  -3.765  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.639  -0.921  -1.561  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.055  -5.050  -1.973  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.211  -8.576  -3.940  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.095 -10.423  -3.415  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.481  -8.867  -1.871  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.236 -11.134  -1.621  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.067 -10.063  -0.658  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.205 -10.182   1.157  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    3   51    1   56                                             
CONECT    3    4    2                                                       
CONECT    4   47    3    5   57                                             
CONECT    5    4    6                                                       
CONECT    6    7   46    5                                                  
CONECT    7    6    8   58                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8   59                                                       
CONECT   10    8   45   11                                                  
CONECT   11   10   13   12                                                  
CONECT   12   11                                                            
CONECT   13   11   43   14                                                  
CONECT   14   15   42   13                                                  
CONECT   15   14   16   60                                                  
CONECT   16   15   17   61                                                  
CONECT   17   16   41   18                                                  
CONECT   18   17   19                                                       
CONECT   19   28   20   18   62                                             
CONECT   20   21   19                                                       
CONECT   21   24   20   22   63                                             
CONECT   22   23   21   64   65                                             
CONECT   23   22   66                                                       
CONECT   24   26   21   25   67                                             
CONECT   25   24   68                                                       
CONECT   26   28   24   27   69                                             
CONECT   27   26   70                                                       
CONECT   28   19   26   29   71                                             
CONECT   29   28   30                                                       
CONECT   30   31   39   29   72                                             
CONECT   31   32   30                                                       
CONECT   32   35   31   33   73                                             
CONECT   33   32   34   74   75                                             
CONECT   34   33   76                                                       
CONECT   35   32   36   37   77                                             
CONECT   36   35   78                                                       
CONECT   37   38   39   35   79                                             
CONECT   38   37   80                                                       
CONECT   39   40   30   37   81                                             
CONECT   40   39   82                                                       
CONECT   41   17   42   83                                                  
CONECT   42   14   41   84                                                  
CONECT   43   13   44   85                                                  
CONECT   44   45   43                                                       
CONECT   45   46   10   44                                                  
CONECT   46    6   45   86                                                  
CONECT   47   49    4   48   87                                             
CONECT   48   47   88                                                       
CONECT   49   51   47   50   89                                             
CONECT   50   49   90                                                       
CONECT   51   49    2   52   91                                             
CONECT   52   51   92                                                       
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    2                                                            
CONECT   57    4                                                            
CONECT   58    7                                                            
CONECT   59    9                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   19                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   30                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
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   46                                                            
CONECT   87   47                                                            
CONECT   88   48                                                            
CONECT   89   49                                                            
CONECT   90   50                                                            
CONECT   91   51                                                            
CONECT   92   52                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  194    0
END

RDKit          3D

92 97  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₁₉

Average Mass

740.6640 Da

Monoisotopic Mass

740.21638 Da

IUPAC Name

3-(4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-5-hydroxy-7-{[(2S,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[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/C33H40O19/c1-11-21(37)25(41)28(44)31(47-11)49-14-6-16(36)20-17(7-14)46-10-15(22(20)38)12-2-4-13(5-3-12)48-33-30(27(43)24(40)19(9-35)51-33)52-32-29(45)26(42)23(39)18(8-34)50-32/h2-7,10-11,18-19,21,23-37,39-45H,8-9H2,1H3/t11-,18-,19+,21-,23-,24+,25+,26+,27-,28+,29-,30+,31-,32+,33+/m0/s1

InChI Key

GBAQGJJKVNSNNJ-NOUXRMRXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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. 64, 1107 (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	-0.56	ALOGPS
logP	-2.2	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	7.28	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	304.21 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	166.84 m³·mol⁻¹	ChemAxon
Polarizability	72.89 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

Tang, Y., et al. (2001). Tang, Y., et al, J. Nat. Prod. 64, 1107 (2001). J. Nat. Prod..

Showing NP-Card for genistein 7-O-alpha-L-rhamnopyranosyl-4'-O-[(beta-D-glucopyranosyl)-(1-2)+ (NP0025847)

MOL for NP0025847 (genistein 7-O-alpha-L-rhamnopyranosyl-4'-O-[(beta-D-glucopyranosyl)-(1-2)+)

3D MOL for NP0025847 (genistein 7-O-alpha-L-rhamnopyranosyl-4'-O-[(beta-D-glucopyranosyl)-(1-2)+)

3D SDF for NP0025847 (genistein 7-O-alpha-L-rhamnopyranosyl-4'-O-[(beta-D-glucopyranosyl)-(1-2)+)

3D-SDF for NP0025847 (genistein 7-O-alpha-L-rhamnopyranosyl-4'-O-[(beta-D-glucopyranosyl)-(1-2)+)

PDB for NP0025847 (genistein 7-O-alpha-L-rhamnopyranosyl-4'-O-[(beta-D-glucopyranosyl)-(1-2)+)

3D PDB for NP0025847 (genistein 7-O-alpha-L-rhamnopyranosyl-4'-O-[(beta-D-glucopyranosyl)-(1-2)+)

SMILES for NP0025847 (genistein 7-O-alpha-L-rhamnopyranosyl-4'-O-[(beta-D-glucopyranosyl)-(1-2)+)

INCHI for NP0025847 (genistein 7-O-alpha-L-rhamnopyranosyl-4'-O-[(beta-D-glucopyranosyl)-(1-2)+)

Structure for NP0025847 (genistein 7-O-alpha-L-rhamnopyranosyl-4'-O-[(beta-D-glucopyranosyl)-(1-2)+)

3D Structure for NP0025847 (genistein 7-O-alpha-L-rhamnopyranosyl-4'-O-[(beta-D-glucopyranosyl)-(1-2)+)