NP-MRD: Showing NP-Card for Aromadendrin (NP0044450)

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Record Information

Version

2.0

Created at

2022-02-14 20:56:57 UTC

Updated at

2022-03-10 22:18:22 UTC

NP-MRD ID

NP0044450

Secondary Accession Numbers

NP0331442

Natural Product Identification

Common Name

Aromadendrin

Description

Aromadendrin, also known as dihydrokaempferol, 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. Aromadendrin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Aromadendrin has been detected, but not quantified in, several different foods, such as anises, sorrels, tamarinds, wax apples, and sea-buckthornberries. This could make aromadendrin a potential biomarker for the consumption of these foods. A tetrahydroxyflavanone having hydroxy groupa at the 3-, 4'-, 5- and 7-positions. Aromadendrin is expected to be in Cannabis as all living plants are known to produce and metabolize it.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 33 35  0  0  0  0  0  0  0  0999 V2000
   -1.3313   -2.3967   -2.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477   -1.6749   -1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696   -0.7473   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280   -0.3601   -1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270   -0.8767   -2.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975    0.5214   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460    1.0083    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556    1.9012    1.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791    0.6280    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -0.2540    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772   -0.6591    1.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019   -1.2811    0.6044 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8127   -0.2876    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955   -0.6451    0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790    0.3140    0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183    1.6074    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348    2.5615    0.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155    1.9218    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060    0.9897    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4361   -1.8032   -0.7644 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7780   -3.1735   -0.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437   -0.6555   -2.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8054    0.8187   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142    2.8805    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620    1.0425    2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163   -2.1336    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -1.6715    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900    0.0283    1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0473    3.1318    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935    2.9237   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958    1.2822   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -1.3146   -1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -3.6265   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20 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 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  2 20  1  0
 19 13  1  0
  3 10  1  0
 21 33  1  0
 20 32  1  6
 12 26  1  1
  9 25  1  0
  8 24  1  0
  6 23  1  0
  5 22  1  0
 14 27  1  0
 15 28  1  0
 17 29  1  0
 18 30  1  0
 19 31  1  0
M  END


  Mrv1652309272007402D          

 21 23  0  0  0  0            999 V2000
 9999.6516 9998.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0779 9998.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.222310001.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2265 9998.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.797610000.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.226610000.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.512010000.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5120 9999.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2265 9998.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.652310000.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.937810000.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9378 9999.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6523 9998.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3668 9999.4071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.366810000.2322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.507910001.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.793410001.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.078910001.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.078810000.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.793310000.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.507910000.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  7  5  1  0  0  0  0
  9  4  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
 14 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
  1 13  2  0  0  0  0
 14  2  1  1  0  0  0
 11  6  2  0  0  0  0
  9 12  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 15 19  1  6  0  0  0
 16  3  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044450

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1

> <INCHI_KEY>
PADQINQHPQKXNL-LSDHHAIUSA-N

> <FORMULA>
C15H12O6

> <MOLECULAR_WEIGHT>
288.2522

> <EXACT_MASS>
288.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.058267823721767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
2.1199495896666667

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.133303712906603

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.749666077541202

> <JCHEM_PKA_STRONGEST_BASIC>
-4.035510007878767

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
72.628

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-dihydrokaempferol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0    8666.0168663.239   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8668.6798664.786   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8672.6828670.188   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8663.3568663.239   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8660.6898667.879   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8663.3568667.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8662.0228667.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8662.0228665.560   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8663.3568664.790   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8666.0188667.870   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8664.6848667.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8664.6848665.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8666.0188664.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8667.3518665.560   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8667.3518667.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8671.3488669.418   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8670.0148670.188   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8668.6818669.418   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8668.6808667.878   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8670.0148667.108   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8671.3488667.878   0.000  0.00  0.00           C+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   16                                                            
CONECT    4    9                                                            
CONECT    5    7                                                            
CONECT    6    7   11                                                       
CONECT    7    6    8    5                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4   12                                                  
CONECT   10   11   15                                                       
CONECT   11   12   10    6                                                  
CONECT   12   11   13    9                                                  
CONECT   13   12   14    1                                                  
CONECT   14   13   15    2                                                  
CONECT   15   14   10   19                                                  
CONECT   16   17   21    3                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   15                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

View in JSmol

Synonyms

Value	Source
(+)-Aromadendrin	ChEBI
(2R,3R)-Dihydrokaempferol	ChEBI
Dihydrokaempferol	ChEBI
(+)-Dihydrokaempferol	Kegg
(+)-trans-3,4',5,7-Tetrahydroxyflavanone	HMDB
(2R,3R)-2,3-dihydro-3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	HMDB
Aromadendrol	HMDB
Katuranin	HMDB
Aromadedrin	MeSH, HMDB
dihydro-Kaempferol	MeSH, HMDB
dihydro-Kempferol	MeSH, HMDB
Dihydrokempferol	MeSH, HMDB
3,4',5,7-Tetrahydroxyflavanone	PhytoBank
3,4’,5,7-Tetrahydroxyflavanone	PhytoBank
(+)-(2R,3R)-Dihydrokaempferol	PhytoBank
(2R,3R)-3,4',5,7-Tetrahydroxyflavanone	PhytoBank
(2R,3R)-3,4’,5,7-Tetrahydroxyflavanone	PhytoBank
(2R,3R)-Katuranin	PhytoBank
Aromadendrin	PhytoBank
Aromadendrine	PhytoBank

Chemical Formula

C₁₅H₁₂O₆

Average Mass

288.2522 Da

Monoisotopic Mass

288.06339 Da

IUPAC Name

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

Traditional Name

(+)-dihydrokaempferol

CAS Registry Number

480-20-6

SMILES

O[C@@H]1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1

InChI Key

PADQINQHPQKXNL-LSDHHAIUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	lpecio@iung.pulawy.pl	Not Available	Not Available	2023-01-14	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	lpecio@iung.pulawy.pl	Not Available	Not Available	2023-01-14	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	lpecio@iung.pulawy.pl	Not Available	Not Available	2023-01-14	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	lpecio@iung.pulawy.pl	Not Available	Not Available	2023-01-14	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	lpecio@iung.pulawy.pl	Not Available	Not Available	2023-01-14	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	lpecio@iung.pulawy.pl	Not Available	Not Available	2023-01-14	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500.2, CD₃OD, simulated)	lpecio@iung.pulawy.pl	Not Available	Not Available	2024-05-11	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Abelmoschus esculentus	FooDB	FooDB
Abies lasiocarpa	Plant	KNApSAcK
Abies nephrolepis	LOTUS Database	35616633
Acacia catechu	Plant	KNApSAcK
Acacia polyacantha	LOTUS Database	35616633
Actinidia chinensis	FooDB	FooDB
Aframomum sceptrum	LOTUS Database	35616633
Afzelia bella	Plant	KNApSAcK
Afzelia bipindensis	LOTUS Database	35616633
Agaricus bisporus	FooDB	FooDB
Agave	FooDB	FooDB
Agnorhiza elata	LOTUS Database	35616633
Allium ampeloprasum	FooDB	FooDB
Allium ascalonicum	FooDB	FooDB
Allium cepa	FooDB	FooDB
Allium cepa L.	FooDB	FooDB
Allium fistulosum	FooDB	FooDB
Allium sativum	FooDB	FooDB
Allium schoenoprasum	FooDB	FooDB
Allium tuberosum	FooDB	FooDB
Aloysia triphylla	FooDB	FooDB
Alpinia officinarum	LOTUS Database	35616633
Amaranthus	FooDB	FooDB
Ambrosia artemisioides	LOTUS Database	35616633
Amelanchier alnifolia	FooDB	FooDB
Ampelopsis brevipedunculata	Plant	KNApSAcK
Anacardium occidentale	FooDB	FooDB
Ananas comosus	FooDB	FooDB
Anastatica hierochuntica	LOTUS Database	35616633
Anethum graveolens	FooDB	FooDB
Angelica keiskei	FooDB	FooDB
Annona ambotay	LOTUS Database	35616633
Annona cherimola	FooDB	FooDB
Annona muricata	Plant	KNApSAcK
Annona reticulata	FooDB	FooDB
Annona squamosa	FooDB	FooDB
Anthriscus cerefolium	FooDB	FooDB
Antirrhinum majus	Plant	KNApSAcK
Apium graveolens	FooDB	FooDB
Apium graveolens var. dulce	FooDB	FooDB
Apium graveolens var. rapaceum	FooDB	FooDB
Apium graveolens var. secalinum	FooDB	FooDB
Arabidopsis thaliana	Plant	KNApSAcK
Arachis hypogaea	FooDB	FooDB
Arctium lappa	FooDB	FooDB
Armoracia rusticana	FooDB	FooDB
Artemisia dracunculus	FooDB	FooDB
Artemisia vestita	Plant	KNApSAcK
Artemisia vulgaris	FooDB	FooDB
Artocarpus altilis	FooDB	FooDB
Artocarpus heterophyllus	FooDB	FooDB
Asparagus officinalis	Plant	KNApSAcK
Attalea speciosa	FooDB	FooDB
Auricularia auricula-judae	FooDB	FooDB
Auricularia polytricha	FooDB	FooDB
Avena sativa L.	FooDB	FooDB
Averrhoa carambola	FooDB	FooDB
Bagassa guianensis	LOTUS Database	35616633
Basella alba	FooDB	FooDB
Benincasa hispida	FooDB	FooDB
Berchemia formosana	LOTUS Database	35616633
Berchemia racemosa	LOTUS Database	35616633
Bertholletia excelsa	FooDB	FooDB
Beta vulgaris	FooDB	FooDB
Beta vulgaris ssp. cicla	FooDB	FooDB
Borago officinalis	FooDB	FooDB
Brassica alboglabra	FooDB	FooDB
Brassica carinata Y line	Plant	KNApSAcK
Brassica juncea	FooDB	FooDB
Brassica napus	FooDB	FooDB
Brassica napus var. napus	FooDB	FooDB
Brassica oleracea	FooDB	FooDB
Brassica oleracea var. botrytis	FooDB	FooDB
Brassica oleracea var. capitata	FooDB	FooDB
Brassica oleracea var. gemmifera	FooDB	FooDB
Brassica oleracea var. gongylodes	FooDB	FooDB
Brassica oleracea var. italica	FooDB	FooDB
Brassica oleracea var. sabauda	FooDB	FooDB
Brassica oleracea var. viridis	FooDB	FooDB
Brassica rapa	FooDB	FooDB
Brassica rapa ssp. chinensis	FooDB	FooDB
Brassica rapa var. pekinensis	FooDB	FooDB
Brassica rapa var. rapa	FooDB	FooDB
Brassica ruvo	FooDB	FooDB
Brosimum alicastrum	FooDB	FooDB
Broussonetia papyrifera	Plant	KNApSAcK
Byrsonima crassifolia	FooDB	FooDB
Cajanus cajan	FooDB	FooDB
Calligonum leucocladum	Plant	KNApSAcK
Camellia sinensis	Plant	KNApSAcK
Canarium ovatum	FooDB	FooDB
Cannabis sativa	CannabisDB	Not Available
Cantharellus cibarius	FooDB	FooDB
Capparis spinosa	FooDB	FooDB
Capsicum annuum	FooDB	FooDB
Capsicum annuum L.	FooDB	FooDB
Capsicum annuum var. annuum	FooDB	FooDB
Capsicum chinense	FooDB	FooDB
Capsicum pubescens	FooDB	FooDB
Carica papaya L.	FooDB	FooDB
Carissa macrocarpa	FooDB	FooDB
Carpesium macrocephalum	LOTUS Database	35616633
Carthamus tinctorius	FooDB	FooDB
Carum carvi	FooDB	FooDB
Carya	FooDB	FooDB
Carya illinoinensis	FooDB	FooDB
Cassia fistula	Plant	KNApSAcK
Castanea	FooDB	FooDB
Castanea crenata	FooDB	FooDB
Castanea mollissima	FooDB	FooDB
Castanea sativa	FooDB	FooDB
Cephalotaxus koreana	Plant	KNApSAcK
Ceratonia siliqua	FooDB	FooDB
Cercidiphyllum japonicum	LOTUS Database	35616633
Chamaecyparis pisifera	Plant	KNApSAcK
Chamaemelum nobile	FooDB	FooDB
Chamerion angustifolium	FooDB	FooDB
Chenopodium album	FooDB	FooDB
Chenopodium quinoa	FooDB	FooDB
Chrysanthemum coronarium	FooDB	FooDB
Cicer arietinum	FooDB	FooDB
Cichorium endivia	FooDB	FooDB
Cichorium intybus	FooDB	FooDB
Cinnamomum	FooDB	FooDB
Cinnamomum aromaticum	FooDB	FooDB
Cinnamomum verum	FooDB	FooDB
Cirsium	FooDB	FooDB
Citrullus lanatus	FooDB	FooDB
Citrus ×limon (L.) Burm. f. (pro sp.)	FooDB	FooDB
Citrus aurantiifolia	FooDB	FooDB
Citrus latifolia	FooDB	FooDB
Citrus limon	FooDB	FooDB
Citrus maxima	FooDB	FooDB
Citrus paradisi	FooDB	FooDB
Citrus reticulata	FooDB	FooDB
Citrus spp.	Plant	KNApSAcK
Citrus X sinensis (L.) Osbeck (pro. sp.)	FooDB	FooDB
Cocos nucifera	FooDB	FooDB
Coffea arabica L.	FooDB	FooDB
Coffea canephora	FooDB	FooDB
Coleus blumei	Plant	KNApSAcK
Colocasia esculenta	FooDB	FooDB
Corchorus olitorius	FooDB	FooDB
Coriandrum sativum L.	FooDB	FooDB
Corylus	FooDB	FooDB
Corylus avellana	FooDB	FooDB
Cota palaestina	LOTUS Database	35616633
Crateva religiosa	FooDB	FooDB
Crocus sativus	FooDB	FooDB
Cucumis melo	FooDB	FooDB
Cucumis metuliferus	FooDB	FooDB
Cucumis sativus L.	FooDB	FooDB
Cucurbita	FooDB	FooDB
Cucurbita maxima	FooDB	FooDB
Cucurbita moschata	FooDB	FooDB
Cudrania cochinchinensis var. gerontogea	Plant	KNApSAcK
Cuminum cyminum	FooDB	FooDB
Curcuma longa	FooDB	FooDB
Cuscuta reflexa	LOTUS Database	35616633
Cydonia oblonga	FooDB	FooDB
Cymbopogon citratus	FooDB	FooDB
Cynara cardunculus	FooDB	FooDB
Cynara scolymus	FooDB	FooDB
Daucus carota	Plant	KNApSAcK
Daucus carota ssp. sativus	FooDB	FooDB
Dimocarpus longan	FooDB	FooDB
Dioscorea	FooDB	FooDB
Dioscorea alata	Plant	KNApSAcK
Dioscorea pentaphylla	FooDB	FooDB
Diospyros	FooDB	FooDB
Diospyros kaki	FooDB	FooDB
Diospyros virginiana	FooDB	FooDB
Dittrichia graveolens	LOTUS Database	35616633
Durio zibethinus	FooDB	FooDB
Dysphania ambrosioides	FooDB	FooDB
Elaeis	FooDB	FooDB
Eleocharis dulcis	FooDB	FooDB
Elettaria cardamomum	FooDB	FooDB
Empetrum nigrum	FooDB	FooDB
Entada phaseoloides	LOTUS Database	35616633
Equisetum arvense	LOTUS Database	35616633
Equsetum arvense	-	KNApSAcK
Eragrostis tef	FooDB	FooDB
Eriobotrya japonica	FooDB	FooDB
Eruca vesicaria subsp. Sativa	FooDB	FooDB
Eucalyptus citriodora	Plant	KNApSAcK
Eucalyptus macathurii	Plant	KNApSAcK
Eucalyptus mackliana	Plant	KNApSAcK
Eucalyptus spp.	Plant	KNApSAcK
Eugenia javanica	FooDB	FooDB
Eugenia uniflora	FooDB	FooDB
Euscaphis konishii	Plant	KNApSAcK
Euterpe oleracea	LOTUS Database	35616633
Eutrema japonicum	FooDB	FooDB
Fagopyrum esculentum	FooDB	FooDB
Fagopyrum tataricum	FooDB	FooDB
Fagus	FooDB	FooDB
Feijoa sellowiana	FooDB	FooDB
Ficus carica	FooDB	FooDB
Ficus cordata	LOTUS Database	35616633
Flammulina velutipes	FooDB	FooDB
Flindersia australis	Plant	KNApSAcK
Foeniculum vulgare	FooDB	FooDB
Fragaria x ananassa	FooDB	FooDB
Garcinia mangostana	FooDB	FooDB
Garcinia schomburgkiana	Plant	KNApSAcK
Gaylussacia baccata	FooDB	FooDB
Gentiana lutea L. var. aurantiaca	Plant	KNApSAcK
Ginkgo biloba	Plant	KNApSAcK
Glycine max	FooDB	FooDB
Gossypium	FooDB	FooDB
Grifola frondosa	FooDB	FooDB
Hedysarum alpinum	FooDB	FooDB
Helianthus annuus L.	FooDB	FooDB
Helianthus tuberosus	FooDB	FooDB
Hibiscus sabbariffa	FooDB	FooDB
Hippophae rhamnoides	FooDB	FooDB
Hordeum vulgare	FooDB	FooDB
Hovenia dulcis	Plant	KNApSAcK
Hylocereus undatus	LOTUS Database	35616633
Hypericum japonicum	LOTUS Database	35616633
Hyssopus officinalis L.	FooDB	FooDB
Illicium verum	FooDB	FooDB
Inulanthera calva	LOTUS Database	35616633
Inulanthera dregeana	LOTUS Database	35616633
Ipomoea aquatica	FooDB	FooDB
Ipomoea batatas	FooDB	FooDB
Juglans	FooDB	FooDB
Juglans ailanthifolia	FooDB	FooDB
Juglans cinerea	FooDB	FooDB
Juglans nigra L.	FooDB	FooDB
Juglans regia	FooDB	FooDB
Juniperus barbadensis var. lucayana	Plant	KNApSAcK
Juniperus chinensis	LOTUS Database	35616633
Lablab purpureus	FooDB	FooDB
Lactuca sativa	FooDB	FooDB
Lagenaria siceraria	FooDB	FooDB
Larix decidua	LOTUS Database	35616633
Larix gmelini	LOTUS Database	35616633
Lathyrus sativus	FooDB	FooDB
Laurus nobilis L.	FooDB	FooDB
Lens culinaris	FooDB	FooDB
Lentinus edodes	FooDB	FooDB
Lepidium sativum	FooDB	FooDB
Levisticum officinale	FooDB	FooDB
Linum usitatissimum	FooDB	FooDB
Litchi chinensis	FooDB	FooDB
Luffa aegyptiaca	FooDB	FooDB
Lupinus	FooDB	FooDB
Lupinus albus	FooDB	FooDB
Macadamia	FooDB	FooDB
Macadamia tetraphylla	FooDB	FooDB
Maclura cochinchinensis	LOTUS Database	35616633
Maclura pomifera	LOTUS Database	35616633
Maclura tinctoria	Plant	KNApSAcK
Maclura tricuspidata	LOTUS Database	35616633
Magnolia denudata	Plant	KNApSAcK
Magnolia liliiflora	Plant	KNApSAcK
Malpighia emarginata	FooDB	FooDB
Malus	FooDB	FooDB
Malus pumila	FooDB	FooDB
Mammea americana	FooDB	FooDB
Mandevilla hirsuta	LOTUS Database	35616633
Mangifera indica	FooDB	FooDB
Manihot esculenta	FooDB	FooDB
Manilkara zapota	FooDB	FooDB
Maranta arundinacea	FooDB	FooDB
Matricaria recutita	FooDB	FooDB
Matteuccia struthiopteris	FooDB	FooDB
Matthiola incana	LOTUS Database	35616633
Medicago sativa	FooDB	FooDB
Medicago truncatula	Plant	KNApSAcK
Melissa officinalis L.	FooDB	FooDB
Mentha	FooDB	FooDB
Mentha aquatica	FooDB	FooDB
Mentha arvensis	FooDB	FooDB
Mentha spicata	FooDB	FooDB
Mentha x piperita	FooDB	FooDB
Mespilus germanica	FooDB	FooDB
Metroxylon sagu	FooDB	FooDB
Momordica charantia	Plant	KNApSAcK
Morchellaceae	FooDB	FooDB
Morella rubra	FooDB	FooDB
Moringa oleifera	FooDB	FooDB
Morus	FooDB	FooDB
Morus alba	Plant	KNApSAcK
Morus nigra	FooDB	FooDB
Musa acuminata	FooDB	FooDB
Musa x paradisiaca	FooDB	FooDB
Myrica	FooDB	FooDB
Myristica fragrans	FooDB	FooDB
Nelumbo	FooDB	FooDB
Nelumbo nucifera	FooDB	FooDB
Nephelium lappaceum	FooDB	FooDB
Nothofagus dombeyi	Plant	KNApSAcK
Nuphar lutea	FooDB	FooDB
Nympaea spp.	-	KNApSAcK
Ocimum basilicum	FooDB	FooDB
Oenothera biennis	FooDB	FooDB
Olea europaea	FooDB	FooDB
Opuntia	FooDB	FooDB
Opuntia cochenillifera	FooDB	FooDB
Opuntia ficus-indica	LOTUS Database	35616633
Opuntia macrorhiza	FooDB	FooDB
Origanum akhadarense	Plant	KNApSAcK
Origanum boissieri	Plant	KNApSAcK
Origanum calcaratum	Plant	KNApSAcK
Origanum compactum	Plant	KNApSAcK
Origanum dictamnus	Plant	KNApSAcK
Origanum floribundum	Plant	KNApSAcK
Origanum hypercifolium	Plant	KNApSAcK
Origanum majorana	Plant	KNApSAcK
Origanum micranthum	Plant	KNApSAcK
Origanum microphyllum	Plant	KNApSAcK
Origanum onites	Plant	KNApSAcK
Origanum syriacum	Plant	KNApSAcK
Origanum vulgare	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Origanum vulgare subsp. Glandulosum	Plant	KNApSAcK
Origanum vulgare subsp. Hirtum	Plant	KNApSAcK
Origanum X majoricum	FooDB	FooDB
Ormosia henryi	LOTUS Database	35616633
Oryza rufipogon	FooDB	FooDB
Oryza sativa	FooDB	FooDB
Pachyrhizus erosus	FooDB	FooDB
Panax ginseng	FooDB	FooDB
Pangium edule	FooDB	FooDB
Panicum miliaceum	FooDB	FooDB
Passiflora edulis	FooDB	FooDB
Pastinaca sativa	FooDB	FooDB
Pediomelum esculentum	FooDB	FooDB
Pelargonium reniforme	Plant	KNApSAcK
Pelargonium sidoides	Plant	KNApSAcK
Perideridia oregana	FooDB	FooDB
Persea americana	FooDB	FooDB
Petasites japonicus	FooDB	FooDB
Petroselinum crispum	FooDB	FooDB
Petunia x hybrida	Plant	KNApSAcK
Phaseolus coccineus	FooDB	FooDB
Phaseolus lunatus	FooDB	FooDB
Phaseolus vulgaris	FooDB	FooDB
Phellodendron amurense	LOTUS Database	35616633
Phellodendron amurense var.wilsonii	Plant	KNApSAcK
Phoenix dactylifera	FooDB	FooDB
Photinia melanocarpa	FooDB	FooDB
Phyllanthus emblica	Plant	KNApSAcK
Phyllogeiton zeyheri Sond.	Plant	KNApSAcK
Phyllostachys edulis	FooDB	FooDB
Physalis	FooDB	FooDB
Physalis philadelphica var. immaculata	FooDB	FooDB
Phytolacca americana	FooDB	FooDB
Pimenta dioica	FooDB	FooDB
Pimpinella anisum	FooDB	FooDB
Pinus	FooDB	FooDB
Pinus edulis	FooDB	FooDB
Pinus sibirica	Plant	KNApSAcK
Piper nigrum L.	FooDB	FooDB
Pistacia vera	FooDB	FooDB
Pisum sativum	FooDB	FooDB
Pittocaulon praecox	LOTUS Database	35616633
Pittocaulon velatum	LOTUS Database	35616633
Platanus vulgaris	Plant	KNApSAcK
Platycladus orientalis	Plant	KNApSAcK
Platycodon grandiflorus	LOTUS Database	35616633
Pleurotus ostreatus	FooDB	FooDB
Podocarpus spp.	Plant	KNApSAcK
Polygonum alpinum	FooDB	FooDB
Populus tremuloides	LOTUS Database	35616633
Portulaca oleracea	FooDB	FooDB
Pouteria sapota	FooDB	FooDB
Prunus armeniaca	FooDB	FooDB
Prunus avium	FooDB	KNAPSACK
Prunus avium L.	FooDB	FooDB
Prunus cerasus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Prunus davidiana	Plant	KNApSAcK
Prunus domestica	FooDB	FooDB
Prunus dulcis	Plant	KNApSAcK
Prunus persica	Plant	KNApSAcK
Prunus persica var. nucipersica	FooDB	FooDB
Prunus persica var. persica	FooDB	FooDB
Prunus prostrata	LOTUS Database	35616633
Prunus tomentosa	FooDB	FooDB
Prunus triloba	LOTUS Database	35616633
Prunus virginiana	FooDB	FooDB
Pseudotsuga menziesii	LOTUS Database	35616633
Psidium cattleianum	FooDB	FooDB
Psidium guajava	FooDB	FooDB
Psophocarpus tetragonolobus	FooDB	FooDB
Punica granatum	Plant	KNApSAcK
Pyracantha coccinea	LOTUS Database	35616633
Pyrus communis	FooDB	FooDB
Pyrus pyrifolia	FooDB	FooDB
Quercus	FooDB	FooDB
Raphanus sativus	Plant	KNApSAcK
Raphanus sativus var. longipinnatus	FooDB	FooDB
Raphanus sativus var. sativus	FooDB	FooDB
Rhamnus davurica	Plant	KNApSAcK
Rhamnus lycioides	LOTUS Database	35616633
Rhamnus pallasii	Plant	KNApSAcK
Rheum rhabarbarum	FooDB	FooDB
Rhodiola fastigiata	LOTUS Database	35616633
Rhododendron decorum	LOTUS Database	35616633
Rhododendron spinuliferum	LOTUS Database	35616633
Rhododendron spp.	Plant	KNApSAcK
Ribes aureum	FooDB	FooDB
Ribes glandulosum	FooDB	FooDB
Ribes nigrum	FooDB	FooDB
Ribes rubrum	FooDB	FooDB
Ribes uva-crispa	FooDB	FooDB
Rosa	FooDB	FooDB
Rubus arcticus	FooDB	FooDB
Rubus chamaemorus	FooDB	FooDB
Rubus idaeus	FooDB	FooDB
Rubus occidentalis	FooDB	FooDB
Rubus spectabilis	FooDB	FooDB
Rumex	FooDB	FooDB
Rumex acetosa	FooDB	FooDB
Rumex articus	FooDB	FooDB
Sagittaria latifolia	FooDB	FooDB
Salix caprea	Plant	KNApSAcK
Salix pulchra	FooDB	FooDB
Salix purpurea	Plant	KNApSAcK
Salvia elegans	FooDB	FooDB
Salvia hispanica	FooDB	FooDB
Salvia officinalis	FooDB	FooDB
Salvia rosmarinus	FooDB	FooDB
Sambucus nigra	FooDB	FooDB
Sambucus nigra L.	FooDB	FooDB
Satureja hortensis L.	FooDB	FooDB
Satureja montana	FooDB	FooDB
Scorzonera hispanica	FooDB	FooDB
Secale cereale	FooDB	FooDB
Sechium edule	FooDB	FooDB
Sesamum indicum	FooDB	FooDB
Sesbania bispinosa	FooDB	FooDB
Silybum marianum	LOTUS Database	35616633
Sinapis alba	FooDB	FooDB
Sisymbrium	FooDB	FooDB
Smilax corbularia	LOTUS Database	35616633
Solanum lycopersicum	FooDB	FooDB
Solanum lycopersicum var. cerasiforme	FooDB	FooDB
Solanum lycopersicum var. lycopersicum	FooDB	FooDB
Solanum melongena	FooDB	FooDB
Solanum quitoense	FooDB	FooDB
Solanum tuberosum	FooDB	FooDB
Sophora flavescens	Plant	KNApSAcK
Sorbus aucuparia	FooDB	FooDB
Sorghum bicolor	FooDB	FooDB
Spatholobus suberectus	Plant	KNApSAcK
Spinacia oleracea	FooDB	FooDB
Styphnolobium japonicum	Plant	KNApSAcK
Syzygium aromaticum	FooDB	FooDB
Syzygium cumini	FooDB	FooDB
Syzygium jambos	FooDB	FooDB
Tadehagi triquetrum	LOTUS Database	35616633
Tamarindus indica	FooDB	FooDB
Taraxacum officinale	FooDB	FooDB
Taxus chinensis	Plant	KNApSAcK
Taxus fuana	Plant	KNApSAcK
Taxus wallichiana var. yunnanensis	Plant	KNApSAcK
Tetragonia tetragonioides	FooDB	FooDB
Thelesperma	FooDB	FooDB
Thymus pulegioides	FooDB	FooDB
Thymus vulgaris	FooDB	FooDB
Tilia cordata	FooDB	FooDB
Tilia L.	FooDB	FooDB
Tilia platyphyllos	Plant	KNApSAcK
Tragopogon porrifolius	FooDB	FooDB
Trigonella foenum-graecum	FooDB	FooDB
Triticum	FooDB	FooDB
Triticum aestivum	FooDB	FooDB
Triticum durum	FooDB	FooDB
Triticum spelta	FooDB	FooDB
Triticum turanicum	FooDB	FooDB
Typha angustifolia	FooDB	FooDB
Urospermum dalechampii	LOTUS Database	35616633
Vaccinium	FooDB	FooDB
Vaccinium angustifolium	FooDB	FooDB
Vaccinium angustifolium X Vaccinium corymbosum	FooDB	FooDB
Vaccinium arboreum	FooDB	FooDB
Vaccinium corymbosum	FooDB	FooDB
Vaccinium deliciosum	FooDB	FooDB
Vaccinium elliottii	FooDB	FooDB
Vaccinium macrocarpon	FooDB	FooDB
Vaccinium myrtilloides	FooDB	FooDB
Vaccinium myrtillus	FooDB	FooDB
Vaccinium ovalifolium	FooDB	FooDB
Vaccinium ovatum	FooDB	FooDB
Vaccinium oxycoccos	FooDB	FooDB
Vaccinium parvifolium	FooDB	FooDB
Vaccinium reticulatum	FooDB	FooDB
Vaccinium stamineum	FooDB	FooDB
Vaccinium uliginosum	FooDB	FooDB
Vaccinium vitis-idaea	FooDB	FooDB
Valerianella locusta	FooDB	FooDB
Vanilla	FooDB	FooDB
Ventilago leiocarpa	Plant	KNApSAcK
Verbena officinalis	FooDB	FooDB
Viburnum edule	FooDB	FooDB
Vicia faba	FooDB	FooDB
Vigna aconitifolia	FooDB	FooDB
Vigna angularis	FooDB	FooDB
Vigna mungo	FooDB	FooDB
Vigna radiata	FooDB	FooDB
Vigna umbellata	FooDB	FooDB
Vigna unguiculata	FooDB	FooDB
Vigna unguiculata ssp. cylindrica	FooDB	FooDB
Vigna unguiculata ssp. unguiculata	FooDB	FooDB
Vigna unguiculata var. sesquipedalis	FooDB	FooDB
Vitis	FooDB	FooDB
Vitis aestivalis	FooDB	FooDB
Vitis labrusca	FooDB	FooDB
Vitis rotundifolia	FooDB	FooDB
Vitis vinifera L.	FooDB	FooDB
Xanthosoma sagittifolium	FooDB	FooDB
Xylocarpus granatum	LOTUS Database	35616633
Zea mays L.	Plant	KNApSAcK
Zingiber officinale	FooDB	FooDB
Zizania	FooDB	FooDB
Zizania aquatica	FooDB	FooDB
Ziziphus jujuba	LOTUS Database	35616633
Ziziphus spina-christi	LOTUS Database	35616633
Ziziphus zizyphus	FooDB	FooDB

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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tetrahydroxyflavanone (CHEBI:15401 )
dihydroflavonols (CHEBI:15401 )
Dihyroflavonols (C00974 )

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	1.23	ALOGPS
logP	2.12	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	7.75	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	72.63 m³·mol⁻¹	ChemAxon
Polarizability	28.06 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