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Showing NP-Card for Quercetin 3-lathyroside (NP0048827)

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Record Information
Version2.0
Created at2022-03-17 21:02:48 UTC
Updated at2022-03-17 21:02:48 UTC
NP-MRD IDNP0048827
Secondary Accession NumbersNone
Natural Product Identification
Common NameQuercetin 3-lathyroside
DescriptionQuercetin 3-lathyroside belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Quercetin 3-lathyroside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Quercetin 3-lathyroside has been detected, but not quantified in, brassicas and horseradish. Quercetin 3-lathyroside is found in Actinidia arguta , Aesculus chinensis, Aesculus hippocastanum, Alangium chinense, Alangium kurzii, Eucommia ulmoides, Eucommia ulmoides Oliv. , Euphorbia prostrata, Helleborus viridis, Hibiscus mutabilis versicolor , Lathyrus chloranthus, Melaleuca ericifolia, Nelumbo nucifera, Oldenlandia herbacea, Phyllanthus niruri, Physalis ixocarpa , Potentilla anserina and Quercus canariensis. This could make quercetin 3-lathyroside a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048827 (Quercetin 3-lathyroside)


  Mrv0541 02241218502D          

 42 46  0  0  0  0            999 V2000
   -0.5226   -3.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380   -3.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085   -3.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239   -3.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239   -2.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085   -2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380   -2.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226   -2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474   -2.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394   -3.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394   -0.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340   -1.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286   -0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286   -0.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340    0.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682   -1.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924   -0.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380   -0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085   -1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233    0.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -0.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682    2.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    2.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682    3.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    3.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    2.3386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1185    3.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937    3.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    2.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5226    1.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    1.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
Download

3D MOL for NP0048827 (Quercetin 3-lathyroside)

Download
3D SDF for NP0048827 (Quercetin 3-lathyroside)

  Mrv0541 02241218502D          

 42 46  0  0  0  0            999 V2000
   -0.5226   -3.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380   -3.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085   -3.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239   -3.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239   -2.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085   -2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380   -2.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226   -2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474   -2.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394   -3.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394   -0.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340   -1.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286   -0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286   -0.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340    0.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682   -1.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924   -0.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380   -0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085   -1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233    0.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -0.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682    2.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    2.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682    3.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    3.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    2.3386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937    2.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    3.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937    3.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    2.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380    2.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380    1.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085    1.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085    0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380    0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226    0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226    1.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    1.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 27 34  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048827

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O16/c27-6-15-18(34)20(36)24(42-25-21(37)17(33)13(32)7-38-25)26(40-15)41-23-19(35)16-12(31)4-9(28)5-14(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,13,15,17-18,20-21,24-34,36-37H,6-7H2

> <INCHI_KEY>
NKFZLEYLWAFYEH-UHFFFAOYSA-N

> <FORMULA>
C26H28O16

> <MOLECULAR_WEIGHT>
596.4909

> <EXACT_MASS>
596.137734848

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
55.60971062911932

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-1.2853359996666662

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.451121290884755

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433960506130158

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486922480114705

> <JCHEM_POLAR_SURFACE_AREA>
265.52

> <JCHEM_REFRACTIVITY>
135.7263

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048827 (Quercetin 3-lathyroside)
Download
PDB for NP0048827 (Quercetin 3-lathyroside)
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  O   UNK     0      -0.976  -7.037   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.311  -6.112   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.749  -6.934   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.085  -6.112   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.085  -4.571   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.749  -3.852   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.311  -4.571   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.976  -3.852   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.462  -4.468   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -6.420  -6.934   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.420  -1.489   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.290  -2.106   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.160  -1.489   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.160  -0.154   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.290   0.462   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.927  -2.106   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.900  -1.489   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.359  -1.489   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.976  -2.208   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.311  -1.489   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.749  -2.208   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.030   1.797   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.030   0.462   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.900  -0.154   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.667   0.462   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.927   4.365   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.414   5.290   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.927   6.215   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.414   7.037   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.955   4.365   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.468   5.290   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.955   6.215   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.468   7.037   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.386   5.290   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.311   4.879   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.311   3.338   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.749   2.414   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.749   0.873   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.311   0.051   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.976   0.873   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.976   2.414   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.462   3.236   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   21                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8                                                            
CONECT   10    4                                                            
CONECT   11   12                                                            
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19    8   18   20                                                  
CONECT   20   19   21   39                                                  
CONECT   21    6   20                                                       
CONECT   22   23                                                            
CONECT   23   14   22   24                                                  
CONECT   24   17   23   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28   34                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28                                                            
CONECT   30   26   31                                                       
CONECT   31   30   32                                                       
CONECT   32   28   31   33                                                  
CONECT   33   32                                                            
CONECT   34   27                                                            
CONECT   35   36                                                            
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   20   38   40                                                  
CONECT   40   39   41                                                       
CONECT   41   36   40   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

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3D PDB for NP0048827 (Quercetin 3-lathyroside)
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SMILES for NP0048827 (Quercetin 3-lathyroside)
OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O
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INCHI for NP0048827 (Quercetin 3-lathyroside)
InChI=1S/C26H28O16/c27-6-15-18(34)20(36)24(42-25-21(37)17(33)13(32)7-38-25)26(40-15)41-23-19(35)16-12(31)4-9(28)5-14(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,13,15,17-18,20-21,24-34,36-37H,6-7H2
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SynonymsNot Available
Chemical FormulaC26H28O16
Average Mass596.4909 Da
Monoisotopic Mass596.13773 Da
IUPAC Name3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
Traditional Name3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CAS Registry Number83144-69-8
SMILES
OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O
InChI Identifier
InChI=1S/C26H28O16/c27-6-15-18(34)20(36)24(42-25-21(37)17(33)13(32)7-38-25)26(40-15)41-23-19(35)16-12(31)4-9(28)5-14(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,13,15,17-18,20-21,24-34,36-37H,6-7H2
InChI KeyNKFZLEYLWAFYEH-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Actinidia argutaPlant
Aesculus chinensisLOTUS Database
Aesculus hippocastanumLOTUS Database
Alangium chinenseLOTUS Database
Alangium kurziiLOTUS Database
Armoracia rusticanaFooDB
Eucommia ulmoidesLOTUS Database
Eucommia ulmoides Oliv.Plant
Euphorbia prostrataLOTUS Database
Helleborus viridisLOTUS Database
Hibiscus mutabilis versicolorPlant
Lathyrus chloranthusPlant
Melaleuca ericifoliaLOTUS Database
Nelumbo nuciferaLOTUS Database
Oldenlandia herbaceaLOTUS Database
Phyllanthus niruriLOTUS Database
Physalis ixocarpaPlant
Potentilla anserinaPlant
Quercus canariensisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid-3-O-glycosides  
Alternative Parents
Substituents
  • Flavonoid-3-o-glycoside
    • 

  • 3'-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Flavone
    • 

  • Hydroxyflavonoid
    • 

  • Chromone
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Catechol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Pyranone
    • 

  • Oxane
    • 

  • Monocyclic benzene moiety
    • 

  • Pyran
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Polyol
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Primary alcohol
    • 

  • 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-0.23ALOGPS
logP-1.3ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)6.43ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area265.52 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity135.73 m³·mol⁻¹ChemAxon
Polarizability55.61 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0037536  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016618  
KNApSAcK IDC00005405  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14825575  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available