Np mrd loader

Showing NP-Card for Quercetin 3-O-beta-D-glucopyranoside 7-O-beta-L-rutinoside (NP0046919)

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Record Information
Version2.0
Created at2022-03-17 20:31:41 UTC
Updated at2022-03-17 20:31:42 UTC
NP-MRD IDNP0046919
Secondary Accession NumbersNone
Natural Product Identification
Common NameQuercetin 3-O-beta-D-glucopyranoside 7-O-beta-L-rutinoside
Description Quercetin 3-O-beta-D-glucopyranoside 7-O-beta-L-rutinoside is found in Baptisia lecontei, Dolichopsis paraguariensis, Macroptilium spp., Orchis papilionacea, Phaseolus spp., Solanum spp. and Vigna peduncularis.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046919 (Quercetin 3-O-beta-D-glucopyranoside 7-O-beta-L-rutinoside)


  Mrv0541 02241220402D          

 54 59  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5479    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5479    4.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9524    2.8994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6519    2.4622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6232    1.6378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8948    1.2504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1951    1.6875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2489    2.4965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5492    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8660    0.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3229    1.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3803    2.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4667    1.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9045    2.3837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.3418    3.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.3781    2.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6034    3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9442    0.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1974   -1.1905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4941   -0.7594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5157    0.0653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123    0.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1758   -2.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6259   -1.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 53  1  1  0  0  0
 53 54  1  0  0  0  0
M  END
Download

3D MOL for NP0046919 (Quercetin 3-O-beta-D-glucopyranoside 7-O-beta-L-rutinoside)

Download
3D SDF for NP0046919 (Quercetin 3-O-beta-D-glucopyranoside 7-O-beta-L-rutinoside)

  Mrv0541 02241220402D          

 54 59  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5479    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8335    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5479    4.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9524    2.8994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3229    1.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4667    1.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9045    2.3837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.3418    3.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.2919    1.6553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.1974   -1.1905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4941   -0.7594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5157    0.0653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 38 39  1  1  0  0  0
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  9 49  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
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 47 50  1  6  0  0  0
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 44 53  1  1  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046919

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@H](OC[C@@H]2O[C@H](OC3=CC4=C(C(O)=C3)C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O4)C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)27(46)32(53-17)50-11-5-14(37)18-15(6-11)51-29(10-2-3-12(35)13(36)4-10)30(22(18)41)54-33-28(47)24(43)20(39)16(7-34)52-33/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3/t9-,16-,17+,19-,20-,21+,23+,24+,25-,26+,27+,28-,31+,32+,33+/m1/s1

> <INCHI_KEY>
VRSNQCLFKXCKDR-ZSASOEQWSA-N

> <FORMULA>
C33H40O21

> <MOLECULAR_WEIGHT>
772.6581

> <EXACT_MASS>
772.206208342

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
73.02087200987751

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-3.1368290683333324

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.746724024394444

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.10707718744223

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789495662239435

> <JCHEM_POLAR_SURFACE_AREA>
344.67

> <JCHEM_REFRACTIVITY>
172.28950000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.07e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0046919 (Quercetin 3-O-beta-D-glucopyranoside 7-O-beta-L-rutinoside)
Download
PDB for NP0046919 (Quercetin 3-O-beta-D-glucopyranoside 7-O-beta-L-rutinoside)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -13.291   5.476   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.625   4.706   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.625   3.166   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.291   2.396   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.957   3.166   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.957   4.706   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.624   5.476   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.624   2.396   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.290   3.166   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.290   4.706   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.956   5.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.623   7.786   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.956   7.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.623   4.706   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.289   5.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.289   7.016   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.624   0.856   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -13.291   0.856   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.955   7.786   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.623   9.326   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -18.578   5.412   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -19.884   4.596   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -19.830   3.057   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -18.470   2.334   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -17.164   3.150   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.265   4.660   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -15.959   5.476   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -18.417   0.795   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -21.136   2.241   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -21.243   5.319   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -22.550   4.503   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -15.805   2.427   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -24.088   4.450   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -24.905   5.755   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -26.444   5.702   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -27.167   4.342   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -26.351   3.036   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -24.812   3.090   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -23.996   1.784   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -27.074   1.676   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -28.706   4.289   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -27.260   7.008   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.229   0.052   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -9.189  -1.488   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.835  -2.222   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.522  -1.418   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.563   0.122   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.916   0.857   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -7.956   2.396   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.250   0.927   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -5.169  -2.152   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -7.795  -3.762   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -10.502  -2.292   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -10.461  -3.832   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   49                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   20                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   19                                                  
CONECT   17    8                                                            
CONECT   18    4                                                            
CONECT   19   16                                                            
CONECT   20   12                                                            
CONECT   21   22   26                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   32                                                  
CONECT   26   21   25   27                                                  
CONECT   27    2   26                                                       
CONECT   28   24                                                            
CONECT   29   23                                                            
CONECT   30   22   31                                                       
CONECT   31   30   33                                                       
CONECT   32   25                                                            
CONECT   33   34   38   31                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   33   39                                                  
CONECT   39   38                                                            
CONECT   40   37                                                            
CONECT   41   36                                                            
CONECT   42   35                                                            
CONECT   43   44   48                                                       
CONECT   44   43   45   53                                                  
CONECT   45   44   46   52                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   50                                                  
CONECT   48   43   47   49                                                  
CONECT   49    9   48                                                       
CONECT   50   47                                                            
CONECT   51   46                                                            
CONECT   52   45                                                            
CONECT   53   44   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

Download
3D PDB for NP0046919 (Quercetin 3-O-beta-D-glucopyranoside 7-O-beta-L-rutinoside)
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SMILES for NP0046919 (Quercetin 3-O-beta-D-glucopyranoside 7-O-beta-L-rutinoside)
C[C@H]1O[C@H](OC[C@@H]2O[C@H](OC3=CC4=C(C(O)=C3)C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O4)C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
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INCHI for NP0046919 (Quercetin 3-O-beta-D-glucopyranoside 7-O-beta-L-rutinoside)
InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)27(46)32(53-17)50-11-5-14(37)18-15(6-11)51-29(10-2-3-12(35)13(36)4-10)30(22(18)41)54-33-28(47)24(43)20(39)16(7-34)52-33/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3/t9-,16-,17+,19-,20-,21+,23+,24+,25-,26+,27+,28-,31+,32+,33+/m1/s1
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View in JSmol
Synonyms
ValueSource
Quercetin 3-O-b-D-glucopyranoside 7-O-b-L-rutinosideGenerator
Quercetin 3-O-β-D-glucopyranoside 7-O-β-L-rutinosideGenerator
Chemical FormulaC33H40O21
Average Mass772.6581 Da
Monoisotopic Mass772.20621 Da
IUPAC Name2-(3,4-dihydroxyphenyl)-5-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one
Traditional Name2-(3,4-dihydroxyphenyl)-5-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one
CAS Registry NumberNot Available
SMILES
C[C@H]1O[C@H](OC[C@@H]2O[C@H](OC3=CC4=C(C(O)=C3)C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O4)C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)27(46)32(53-17)50-11-5-14(37)18-15(6-11)51-29(10-2-3-12(35)13(36)4-10)30(22(18)41)54-33-28(47)24(43)20(39)16(7-34)52-33/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3/t9-,16-,17+,19-,20-,21+,23+,24+,25-,26+,27+,28-,31+,32+,33+/m1/s1
InChI KeyVRSNQCLFKXCKDR-ZSASOEQWSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Baptisia leconteiPlant
Dolichopsis paraguariensisPlant
Macroptilium spp.Plant
Orchis papilionaceaPlant
Phaseolus spp.Plant
Phaseolus vulgarisFooDB
Solanum spp.Plant
Vigna peduncularisPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid-7-O-glycosides  
Alternative Parents
Substituents
  • Flavonoid-3-o-glycoside
    • 

  • Flavonoid-7-o-glycoside
    • 

  • Hydroxyflavonoid
    • 

  • Flavone
    • 

  • 5-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 3'-hydroxyflavonoid
    • 

  • Phenolic glycoside
    • 

  • Chromone
    • 

  • Disaccharide
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Catechol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Pyranone
    • 

  • Phenol
    • 

  • Benzenoid
    • 

  • Pyran
    • 

  • Monocyclic benzene moiety
    • 

  • Oxane
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Polyol
    • 

  • Primary alcohol
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.83ALOGPS
logP-3.1ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)8.11ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area344.67 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity172.29 m³·mol⁻¹ChemAxon
Polarizability73.02 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006538  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available