NP-MRD: Showing NP-Card for 7-hydroxyflavone (NP0031139)

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Record Information

Version

2.0

Created at

2021-06-19 22:18:21 UTC

Updated at

2024-09-03 04:17:07 UTC

NP-MRD ID

NP0031139

Natural Product DOI

https://doi.org/10.57994/0925

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-hydroxyflavone

Provided By

JEOL Database JEOL Logo

Description

7-Hydroxy-2-phenyl-4H-chromen-4-one, also known as 7-hydroxy-2-phenyl-4-oxo-4H-1-benzopyran or 7-hydroxy flavone, belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one). 7-hydroxyflavone is found in Astragalus microcephalus, Berberis dictyota, Lawsonia alba , Lawsonia inermis and Muntingia calabura. It was first documented in 2006 (PMID: 16508185). Based on a literature review a significant number of articles have been published on 7-hydroxy-2-phenyl-4H-chromen-4-one (PMID: 28166217) (PMID: 24689737) (PMID: 26197517) (PMID: 26583833).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100183D          

 28 30  0  0  0  0            999 V2000
   -5.4402    0.0953   -1.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280    0.1328   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6443    0.1707    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    0.2027    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707    0.2510    1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -0.5578    2.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4877   -0.5044    3.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    0.3534    4.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476    1.1551    3.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768    1.1016    1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    0.2206   -0.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175    0.1851   -2.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978    0.1952   -3.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562    0.1614   -4.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243    0.1730   -5.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    0.1175   -4.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7398    0.1073   -3.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820    0.1414   -2.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3403    0.1811    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410   -1.2496    2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -1.1371    4.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    0.3936    5.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8915    1.8222    3.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038    1.7371    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685    0.2283   -2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783    0.1427   -6.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1810    0.0911   -5.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8069    0.0735   -3.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4 11  1  0  0  0  0
 12 18  2  0  0  0  0
  2  1  2  0  0  0  0
 17 16  2  0  0  0  0
  4  5  1  0  0  0  0
 18 17  1  0  0  0  0
  5  6  2  0  0  0  0
 16 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
 14 13  2  0  0  0  0
  8  9  1  0  0  0  0
 13 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 12 11  1  0  0  0  0
 14 15  1  0  0  0  0
 17 28  1  0  0  0  0
 16 27  1  0  0  0  0
 13 25  1  0  0  0  0
  3 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 15 26  1  0  0  0  0
M  END


  Mrv1652306202100183D          

 28 30  0  0  0  0            999 V2000
   -5.4402    0.0953   -1.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280    0.1328   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6443    0.1707    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    0.2027    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707    0.2510    1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -0.5578    2.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4877   -0.5044    3.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    0.3534    4.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476    1.1551    3.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768    1.1016    1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    0.2206   -0.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175    0.1851   -2.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978    0.1952   -3.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562    0.1614   -4.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243    0.1730   -5.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    0.1175   -4.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7398    0.1073   -3.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820    0.1414   -2.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3403    0.1811    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410   -1.2496    2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -1.1371    4.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    0.3936    5.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8915    1.8222    3.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038    1.7371    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685    0.2283   -2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783    0.1427   -6.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1810    0.0911   -5.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8069    0.0735   -3.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4 11  1  0  0  0  0
 12 18  2  0  0  0  0
  2  1  2  0  0  0  0
 17 16  2  0  0  0  0
  4  5  1  0  0  0  0
 18 17  1  0  0  0  0
  5  6  2  0  0  0  0
 16 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
 14 13  2  0  0  0  0
  8  9  1  0  0  0  0
 13 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 12 11  1  0  0  0  0
 14 15  1  0  0  0  0
 17 28  1  0  0  0  0
 16 27  1  0  0  0  0
 13 25  1  0  0  0  0
  3 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031139

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C([H])=C1[H])C(=O)C([H])=C(O2)C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H

> <INCHI_KEY>
MQGPSCMMNJKMHQ-UHFFFAOYSA-N

> <FORMULA>
C15H10O3

> <MOLECULAR_WEIGHT>
238.242

> <EXACT_MASS>
238.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.07847845887305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-2-phenyl-4H-chromen-4-one

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
2.663819777

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.256358696267984

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.50597070504077

> <JCHEM_PKA_STRONGEST_BASIC>
-5.372485355241251

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
68.9521

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxyflavone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0      -5.440   0.095  -1.451  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.228   0.133  -1.287  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.644   0.171   0.063  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.311   0.203   0.201  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.671   0.251   1.531  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.113  -0.558   2.589  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.488  -0.504   3.838  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.410   0.353   4.043  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.048   1.155   3.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.577   1.102   1.751  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.417   0.221  -0.859  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.918   0.185  -2.136  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.998   0.195  -3.183  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.456   0.161  -4.497  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.524   0.173  -5.492  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.819   0.118  -4.784  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.740   0.107  -3.734  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.282   0.141  -2.412  0.00  0.00           C+0
HETATM   19  H   UNK     0      -4.340   0.181   0.891  0.00  0.00           H+0
HETATM   20  H   UNK     0      -2.941  -1.250   2.451  0.00  0.00           H+0
HETATM   21  H   UNK     0      -1.840  -1.137   4.649  0.00  0.00           H+0
HETATM   22  H   UNK     0       0.077   0.394   5.014  0.00  0.00           H+0
HETATM   23  H   UNK     0       0.892   1.822   3.156  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.204   1.737   0.950  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.069   0.228  -2.979  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.978   0.143  -6.351  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.181   0.091  -5.807  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.807   0.074  -3.943  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   18    3    1                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3   11    5                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7   20                                                  
CONECT    7    6    8   21                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8   10   23                                                  
CONECT   10    9    5   24                                                  
CONECT   11    4   12                                                       
CONECT   12   18   13   11                                                  
CONECT   13   14   12   25                                                  
CONECT   14   16   13   15                                                  
CONECT   15   14   26                                                       
CONECT   16   17   14   27                                                  
CONECT   17   16   18   28                                                  
CONECT   18    2   12   17                                                  
CONECT   19    3                                                            
CONECT   20    6                                                            
CONECT   21    7                                                            
CONECT   22    8                                                            
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   13                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
7-Hydroxy-2-phenyl-4-benzopyrone	ChEBI
7-Hydroxy-2-phenyl-4-oxo-4H-1-benzopyran	ChEBI
7-Hydroxy-2-phenyl-4H-1-benzopyran-4-one	ChEBI
7-Hydroxy-4-oxo-2-phenyl-4H-1-benzopyran	ChEBI
7-Hydroxy flavone	HMDB

Chemical Formula

C₁₅H₁₀O₃

Average Mass

238.2420 Da

Monoisotopic Mass

238.06299 Da

IUPAC Name

7-hydroxy-2-phenyl-4H-chromen-4-one

Traditional Name

7-hydroxyflavone

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C([H])=C1[H])C(=O)C([H])=C(O2)C1=C([H])C([H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H

InChI Key

MQGPSCMMNJKMHQ-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2023-09-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2023-09-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, dmso, 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
Acacia aroma	KNApSAcK Database	22123792
Astragalus microcephalus	LOTUS Database	35616633
Berberis dictyota	LOTUS Database	35616633
Lawsonia alba	Plant	KNApSAcK
Lawsonia inermis	LOTUS Database	35616633
Muntingia calabura	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavones

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	245.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	450.12 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	84.55 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.620	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	3.64	ALOGPS
logP	2.66	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	6.51	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	68.95 m³·mol⁻¹	ChemAxon
Polarizability	25.08 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

HMDB0141531

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281894

PDB ID

Not Available

ChEBI ID

2268

Good Scents ID

rw1213931

References

General References

Keller AN, Eckle SB, Xu W, Liu L, Hughes VA, Mak JY, Meehan BS, Pediongco T, Birkinshaw RW, Chen Z, Wang H, D'Souza C, Kjer-Nielsen L, Gherardin NA, Godfrey DI, Kostenko L, Corbett AJ, Purcell AW, Fairlie DP, McCluskey J, Rossjohn J: Drugs and drug-like molecules can modulate the function of mucosal-associated invariant T cells. Nat Immunol. 2017 Apr;18(4):402-411. doi: 10.1038/ni.3679. Epub 2017 Feb 6. [PubMed:28166217 ]
Herath W, Mikell JR, Hale AL, Ferreira D, Khan IA: Microbial metabolism. Part 6. Metabolites of 3- and 7-hydroxyflavones. Chem Pharm Bull (Tokyo). 2006 Mar;54(3):320-4. doi: 10.1248/cpb.54.320. [PubMed:16508185 ]
Serdiuk IE, Varenikov AS, Roshal AD: 7-hydroxyflavone revisited: spectral, acid-base properties, and interplay of the protolytic forms in the ground and excited states. J Phys Chem A. 2014 May 1;118(17):3068-80. doi: 10.1021/jp412334x. Epub 2014 Apr 18. [PubMed:24689737 ]
Shimoda K, Kubota N, Uesugi D, Fujitaka Y, Okada S, Tanigawa M, Hamada H: Regioselective Glycosylation of 3-, 5-, 6-, and 7-Hydroxyflavones by Cultured Plant Cells. Nat Prod Commun. 2015 Jun;10(6):923-4. [PubMed:26197517 ]
Serdiuk IE, Roshal AD: 7-Hydroxyflavone Revisited. 2. Substitution Effect on Spectral and Acid-Base Properties in the Ground and Excited States. J Phys Chem A. 2015 Dec 24;119(51):12672-85. doi: 10.1021/acs.jpca.5b09185. Epub 2015 Dec 7. [PubMed:26583833 ]
Aksnes, D. W., et al. (1996). Aksnes, D. W., et al, Magn. Reson. Chem. 34, 820 (1996). Mag. Reson. Chem..

Showing NP-Card for 7-hydroxyflavone (NP0031139)

MOL for NP0031139 (7-hydroxyflavone)

3D MOL for NP0031139 (7-hydroxyflavone)

3D SDF for NP0031139 (7-hydroxyflavone)

3D-SDF for NP0031139 (7-hydroxyflavone)

PDB for NP0031139 (7-hydroxyflavone)

3D PDB for NP0031139 (7-hydroxyflavone)

SMILES for NP0031139 (7-hydroxyflavone)

INCHI for NP0031139 (7-hydroxyflavone)

Structure for NP0031139 (7-hydroxyflavone)

3D Structure for NP0031139 (7-hydroxyflavone)