NP-MRD: Showing NP-Card for 2,3-dihydroquercetin (NP0169577)

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Record Information

Version

2.0

Created at

2022-09-03 05:34:01 UTC

Updated at

2022-09-03 05:34:01 UTC

NP-MRD ID

NP0169577

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3-dihydroquercetin

Description

2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-one belongs to the class of organic compounds known as flavanonols. Flavanonols are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a hydroxyl group and a ketone at the carbon C2 and C3, respectively. A pentahydroxyflavanone that is the 2,3-dihydro derivative of quercetin. 2,3-dihydroquercetin is found in Abies nephrolepis, Acacia mearnsii, Acer mandshuricum, Albizia julibrissin, Allium cepa, Anastatica hierochuntica, Anaxagorea luzonensis, Annona ambotay, Artabotrys hexapetalus, Austrocedrus chilensis, Bauhinia purpurea, Berchemia formosana, Brucea javanica, Camellia reticulata, Cedrus deodara, Cercidiphyllum japonicum, Cota altissima, Crataegus flava, Crotalaria pallida, Cryptocarya chinensis, Cryptomeria japonica, Entada phaseoloides, Ficus cordata, Hylocereus undatus, Hypericum japonicum, Ichthyothere terminalis, Juglans mandshurica, Kadsura heteroclita, Larix decidua, Larix gmelinii, Larix laricina, Larix sibirica, Lippia origanoides, Maclura cochinchinensis, Maclura pomifera, Mangifera indica, Nelumbo nucifera, Opuntia ficus-indica, Origanum dictamnus, Pelargonium reniforme, Persicaria hydropiper, Persicaria orientalis, Phoebe formosana, Picea jezoensis, Pinus massoniana, Pinus sylvestris, Pittocaulon praecox, Pittocaulon velatum, Platycodon grandiflorus, Persicaria nodosa, Prunus cerasoides, Prunus grayana, Pyracantha coccinea, Rhamnus disperma, Rhamnus pallasii, Rhododendron decorum, Rhododendron spinuliferum, Rosa canina, Silybum marianum, Smilax corbularia, Spatholobus suberectus, Thymus vulgaris and Trachelospermum jasminoides. 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 34 36  0  0  0  0  0  0  0  0999 V2000
   -1.8165    2.4473   -1.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999    1.6511   -1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727    0.8783   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750    1.2735   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1723    2.4448   -0.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5363    0.4589    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319   -0.7121    1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8484   -1.5583    1.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -1.1245    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002   -0.3048    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853   -0.6653    0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -0.0180   -0.8853 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6573   -0.4626   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354   -1.8178   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706   -2.3420    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1863   -1.5203    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108   -2.0732    0.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9975   -0.1764   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0553    0.7027   -0.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    0.3405   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739    1.4573   -0.7686 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7447    2.2010   -1.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133    3.1241   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5628    0.7362    0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523   -1.4967    2.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709   -2.0386    1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203   -0.3825   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999   -2.4953   -0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353   -3.3941    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2785   -1.5792    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713    0.3866    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306    1.3944   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661    1.8008    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    2.8640   -2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  2  0
  9  7  1  0
  7  8  1  0
  7  6  2  0
  6  4  1  0
  4  5  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
 12 13  1  0
 13 20  2  0
 20 18  1  0
 18 19  1  0
 18 16  2  0
 16 17  1  0
 16 15  1  0
 15 14  2  0
  2 21  1  0
 14 13  1  0
  3 10  1  0
 22 34  1  0
 21 33  1  1
 12 27  1  6
  9 26  1  0
  8 25  1  0
  6 24  1  0
  5 23  1  0
 20 32  1  0
 19 31  1  0
 17 30  1  0
 15 29  1  0
 14 28  1  0
M  END


  Mrv1652308171918032D          

 22 24  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 13  2  0  0  0  0
 21 14  1  0  0  0  0
 22 11  1  0  0  0  0
 22 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0169577

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H

> <INCHI_KEY>
CXQWRCVTCMQVQX-UHFFFAOYSA-N

> <FORMULA>
C15H12O7

> <MOLECULAR_WEIGHT>
304.254

> <EXACT_MASS>
304.058302726

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
28.937239022762107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.8163842679999997

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.00135173078782

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.742826994062549

> <JCHEM_PKA_STRONGEST_BASIC>
-4.04060800501074

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
74.6089

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
taxifolin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-AUG-19         0                                  
HETATM    1  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    8                                                       
CONECT    3    6    9                                                       
CONECT    4    7   10                                                       
CONECT    5    7   11                                                       
CONECT    6    1    3   15                                                  
CONECT    7    4    5   16                                                  
CONECT    8    2    9   17                                                  
CONECT    9    3    8   18                                                  
CONECT   10    4   12   19                                                  
CONECT   11    5   12   22                                                  
CONECT   12   10   11   13                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   21                                                  
CONECT   15    6   14   22                                                  
CONECT   16    7                                                            
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   11   15                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

View in JSmol

Synonyms

Value	Source
Taxifolin	MeSH

Chemical Formula

C₁₅H₁₂O₇

Average Mass

304.2540 Da

Monoisotopic Mass

304.05830 Da

IUPAC Name

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

taxifolin

CAS Registry Number

Not Available

SMILES

OC1C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H

InChI Key

CXQWRCVTCMQVQX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abies nephrolepis	LOTUS Database	35616633
Acacia mearnsii	LOTUS Database	35616633
Acer mandshuricum	LOTUS Database	35616633
Albizia julibrissin	LOTUS Database	35616633
Allium cepa	LOTUS Database	35616633
Anastatica hierochuntica	LOTUS Database	35616633
Anaxagorea luzonensis	LOTUS Database	35616633
Annona ambotay	LOTUS Database	35616633
Artabotrys hexapetalus	LOTUS Database	35616633
Austrocedrus chilensis	LOTUS Database	35616633
Bauhinia purpurea	LOTUS Database	35616633
Berchemia formosana	LOTUS Database	35616633
Brucea javanica	LOTUS Database	35616633
Camellia reticulata	LOTUS Database	35616633
Cedrus deodara	LOTUS Database	35616633
Cercidiphyllum japonicum	LOTUS Database	35616633
Cota altissima	LOTUS Database	35616633
Crataegus flava	LOTUS Database	35616633
Crotalaria pallida	LOTUS Database	35616633
Cryptocarya chinensis	LOTUS Database	35616633
Cryptomeria japonica	LOTUS Database	35616633
Entada phaseoloides	LOTUS Database	35616633
Ficus cordata	LOTUS Database	35616633
Hylocereus undatus	LOTUS Database	35616633
Hypericum japonicum	LOTUS Database	35616633
Ichthyothere terminalis	LOTUS Database	35616633
Juglans mandshurica	LOTUS Database	35616633
Kadsura heteroclita	LOTUS Database	35616633
Larix decidua	LOTUS Database	35616633
Larix gmelini	LOTUS Database	35616633
Larix laricina	LOTUS Database	35616633
Larix sibirica	LOTUS Database	35616633
Lippia origanoides	LOTUS Database	35616633
Maclura cochinchinensis	LOTUS Database	35616633
Maclura pomifera	LOTUS Database	35616633
Mangifera indica	LOTUS Database	35616633
Nelumbo nucifera	LOTUS Database	35616633
Opuntia ficus-indica	LOTUS Database	35616633
Origanum dictamnus	LOTUS Database	35616633
Pelargonium reniforme	LOTUS Database	35616633
Persicaria hydropiper	LOTUS Database	35616633
Persicaria orientalis	LOTUS Database	35616633
Phoebe formosana	LOTUS Database	35616633
Picea jezoensis	LOTUS Database	35616633
Pinus massoniana	LOTUS Database	35616633
Pinus sylvestris	LOTUS Database	35616633
Pittocaulon praecox	LOTUS Database	35616633
Pittocaulon velatum	LOTUS Database	35616633
Platycodon grandiflorus	LOTUS Database	35616633
Polygonum nodosum	LOTUS Database	35616633
Prunus cerasoides	LOTUS Database	35616633
Prunus grayana	LOTUS Database	35616633
Pyracantha coccinea	LOTUS Database	35616633
Rhamnus disperma	LOTUS Database	35616633
Rhamnus pallasii	LOTUS Database	35616633
Rhododendron decorum	LOTUS Database	35616633
Rhododendron spinuliferum	LOTUS Database	35616633
Rosa canina	LOTUS Database	35616633
Silybum marianum	LOTUS Database	35616633
Smilax corbularia	LOTUS Database	35616633
Spatholobus suberectus	LOTUS Database	35616633
Thymus vulgaris	LOTUS Database	35616633
Trachelospermum jasminoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavanonols. Flavanonols are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a hydroxyl group and a ketone at the carbon C2 and C3, respectively.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Flavanonols

Alternative Parents

Substituents

Hydroxyflavonoid
Flavanonol
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Chromane
Catechol
Aryl alkyl ketone
Aryl ketone
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Secondary alcohol
Ketone
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

3'-hydroxyflavanones (CHEBI:38747 )
dihydroflavonols (CHEBI:38747 )
pentahydroxyflavanone (CHEBI:38747 )

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	1.07	ALOGPS
logP	1.82	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	7.74	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	74.61 m³·mol⁻¹	ChemAxon
Polarizability	28.94 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0125371

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB084283

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

471

PDB ID

Not Available

ChEBI ID

38747

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,3-dihydroquercetin (NP0169577)

MOL for NP0169577 (2,3-dihydroquercetin)

3D MOL for NP0169577 (2,3-dihydroquercetin)

3D SDF for NP0169577 (2,3-dihydroquercetin)

3D-SDF for NP0169577 (2,3-dihydroquercetin)

PDB for NP0169577 (2,3-dihydroquercetin)

3D PDB for NP0169577 (2,3-dihydroquercetin)

SMILES for NP0169577 (2,3-dihydroquercetin)

INCHI for NP0169577 (2,3-dihydroquercetin)

Structure for NP0169577 (2,3-dihydroquercetin)

3D Structure for NP0169577 (2,3-dihydroquercetin)