NP-MRD: Showing NP-Card for 5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside (NP0336046)

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Record Information

Version

2.0

Created at

2024-09-11 04:29:39 UTC

Updated at

2024-09-11 04:29:39 UTC

NP-MRD ID

NP0336046

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside

Description

5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Based on a literature review very few articles have been published on 5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262307012D          

 40 43  0  0  0  0            999 V2000
   -2.2880   -7.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880   -7.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024   -6.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7169   -7.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7169   -7.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024   -8.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4314   -6.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459   -7.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459   -7.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4314   -8.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735   -6.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025   -9.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024   -5.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7169   -5.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7169   -4.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4313   -4.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024   -4.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7169   -3.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8604   -8.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8604   -9.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5748   -7.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2893   -8.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2893   -9.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5748   -9.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0038   -7.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7183   -8.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0038   -9.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0038  -10.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4314   -9.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590   -7.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -8.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5699   -7.9020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5699   -7.0770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1445   -6.6645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8590   -7.0771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1446   -5.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844   -6.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844   -8.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -9.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700   -9.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  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
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  9 19  1  0  0  0  0
 20 19  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 10 29  2  0  0  0  0
 35 11  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  6  0  0  0
 33 37  1  1  0  0  0
 32 38  1  6  0  0  0
 31 39  1  1  0  0  0
 39 40  1  0  0  0  0
M  END


  Mrv2104 05262307012D          

 40 43  0  0  0  0            999 V2000
   -2.2880   -7.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880   -7.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024   -6.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7169   -7.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7169   -7.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024   -8.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4314   -6.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459   -7.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459   -7.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4314   -8.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735   -6.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025   -9.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024   -5.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7169   -5.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7169   -4.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4313   -4.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024   -4.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7169   -3.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8604   -8.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8604   -9.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5748   -7.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2893   -8.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2893   -9.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5748   -9.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0038   -7.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7183   -8.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0038   -9.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0038  -10.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4314   -9.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590   -7.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -8.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5699   -7.9020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5699   -7.0770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1445   -6.6645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8590   -7.0771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1446   -5.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844   -6.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844   -8.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -9.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700   -9.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  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
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  9 19  1  0  0  0  0
 20 19  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 10 29  2  0  0  0  0
 35 11  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  6  0  0  0
 33 37  1  1  0  0  0
 32 38  1  6  0  0  0
 31 39  1  1  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336046

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1OC)C1=COC2=C(CCC(C)(C)O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1/C28H34O12/c1-28(2,35)8-7-14-18(39-27-25(34)24(33)23(32)20(11-29)40-27)10-16(30)21-22(31)15(12-38-26(14)21)13-5-6-17(36-3)19(9-13)37-4/h5-6,9-10,12,20,23-25,27,29-30,32-35H,7-8,11H2,1-4H3/t20-,23-,24+,25-,27-/s2

> <INCHI_KEY>
AQOVBCDOFOOETK-QERVRDGFNA-N

> <FORMULA>
C28H34O12

> <MOLECULAR_WEIGHT>
562.568

> <EXACT_MASS>
562.205026535

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
58.20555507020604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3,4-dimethoxyphenyl)-5-hydroxy-8-(3-hydroxy-3-methylbutyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <JCHEM_LOGP>
1.4600588823333323

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.199856740677806

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.724661713403631

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6304635317705722

> <JCHEM_POLAR_SURFACE_AREA>
184.6

> <JCHEM_REFRACTIVITY>
140.0017

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dimethoxyphenyl)-5-hydroxy-8-(3-hydroxy-3-methylbutyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -4.271 -14.751   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.271 -13.211   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.604 -12.440   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.938 -13.210   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.938 -14.750   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.604 -15.520   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.272 -12.440   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -9.606 -13.210   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.606 -14.750   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.272 -15.520   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.937 -12.441   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -5.605 -17.060   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.604 -10.900   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.938 -10.130   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.938  -8.590   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.272  -7.820   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.604  -7.820   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.938  -7.050   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -10.939 -15.520   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.939 -17.060   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.273 -14.750   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.607 -15.520   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.607 -17.060   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.273 -17.830   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -14.940 -14.750   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -16.274 -15.520   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -14.940 -17.830   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -14.940 -19.370   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.272 -17.060   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.603 -14.751   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.270 -15.520   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.064 -14.750   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.064 -13.210   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.270 -12.440   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.603 -13.211   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.270 -10.900   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.398 -12.440   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.398 -15.520   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.270 -17.060   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.064 -17.830   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5    7                                                  
CONECT    5    6   10    4                                                  
CONECT    6    5    1   12                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    5    9   29                                                  
CONECT   11    2   35                                                       
CONECT   12    6                                                            
CONECT   13    3   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19    9   20   21                                                  
CONECT   20   19   24                                                       
CONECT   21   19   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   20                                                       
CONECT   25   22   26                                                       
CONECT   26   25                                                            
CONECT   27   23   28                                                       
CONECT   28   27                                                            
CONECT   29   10                                                            
CONECT   30   31   35                                                       
CONECT   31   30   32   39                                                  
CONECT   32   31   33   38                                                  
CONECT   33   32   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   11   34   30                                                  
CONECT   36   34                                                            
CONECT   37   33                                                            
CONECT   38   32                                                            
CONECT   39   31   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₄O₁₂

Average Mass

562.5680 Da

Monoisotopic Mass

562.20503 Da

IUPAC Name

3-(3,4-dimethoxyphenyl)-5-hydroxy-8-(3-hydroxy-3-methylbutyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

3-(3,4-dimethoxyphenyl)-5-hydroxy-8-(3-hydroxy-3-methylbutyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1OC)C1=COC2=C(CCC(C)(C)O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=C2C1=O

InChI Identifier

InChI=1/C28H34O12/c1-28(2,35)8-7-14-18(39-27-25(34)24(33)23(32)20(11-29)40-27)10-16(30)21-22(31)15(12-38-26(14)21)13-5-6-17(36-3)19(9-13)37-4/h5-6,9-10,12,20,23-25,27,29-30,32-35H,7-8,11H2,1-4H3/t20-,23-,24+,25-,27-/s2

InChI Key

AQOVBCDOFOOETK-QERVRDGFNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid o-glycoside
Isoflavonoid-7-o-glycoside
3p-methoxyisoflavone
4p-o-methylisoflavone
Isoflavone
Hydroxyisoflavonoid
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromone
O-dimethoxybenzene
Dimethoxybenzene
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Pyranone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Pyran
Benzenoid
Vinylogous acid
Heteroaromatic compound
Tertiary alcohol
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Organic oxide
Organic oxygen compound
Primary alcohol
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.46	ChemAxon
pKa (Strongest Acidic)	7.72	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	140 m³·mol⁻¹	ChemAxon
Polarizability	58.21 Å³	ChemAxon
Number of Rings	4	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside (NP0336046)

MOL for NP0336046 (5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside)

3D MOL for NP0336046 (5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside)

3D SDF for NP0336046 (5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside)

3D-SDF for NP0336046 (5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside)

PDB for NP0336046 (5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside)

3D PDB for NP0336046 (5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside)

SMILES for NP0336046 (5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside)

INCHI for NP0336046 (5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside)

Structure for NP0336046 (5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside)

3D Structure for NP0336046 (5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside)