NP-MRD: Showing NP-Card for 5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methyl-4H-1-benzopyran-4-one (NP0052381)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-27 23:27:05 UTC

Updated at

2022-04-27 23:27:05 UTC

NP-MRD ID

NP0052381

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methyl-4H-1-benzopyran-4-one

Description

5-Hydroxy-4',7-dimethoxy-6-methylflavone, also known as 2-hydroxybenzoic acid or 8-demethyleucalyptin, belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, 5-hydroxy-4',7-dimethoxy-6-methylflavone is considered to be a flavonoid lipid molecule. 5-Hydroxy-4',7-dimethoxy-6-methylflavone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 5-Hydroxy-4',7-dimethoxy-6-methylflavone has been detected, but not quantified in, a few different foods, such as beverages, herbs and spices, and tea. 5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methyl-4H-1-benzopyran-4-one is found in Abies spectabilis, Artemisia austriaca, Callistemon citrinus, Callistemon juniperinus, Callistemon lanceolatus, Callistemon rigidus, Callistemon salignus, Callistemon salignus var.viridiflorus, Callistemon speciosus, Callistemon spp. , Callistemon teretifolius, Corymbia torelliana, Eucalyptus torelliana, Gaultheria procumbens , Kalmia spp. and Lophostemon palustre. This could make 5-hydroxy-4',7-dimethoxy-6-methylflavone a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 41  0  0  0  0  0  0  0  0999 V2000
    7.0250   -0.3886    1.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -0.1852    2.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355   -0.1773    1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298    0.0199    2.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479    0.0304    1.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917   -0.1520    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -0.1327   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317   -0.3023   -1.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5037   -0.2814   -2.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999   -0.4419   -3.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261   -0.0785   -1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011   -0.0394   -2.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405   -0.1995   -3.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826    0.1766   -1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580    0.2186   -1.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8000    0.3447    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9132    0.5553    0.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011    0.7352    2.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    0.2982    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085    0.0881   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    0.0585    0.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680   -0.3470   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911   -0.3604    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129    0.2472    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1253   -1.4788    1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567   -0.1158    2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628    0.1612    3.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    0.1847    2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -0.4630   -2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073   -0.3535   -4.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3149    0.1849   -3.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8873   -0.7004   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8879    1.1398   -1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546    0.0438    2.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7950    0.4980    2.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5787    1.7911    2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479    0.4273    1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609   -0.4927   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4985   -0.5130   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 22  1  0
 22 23  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 20  2  0
 20 21  1  0
 20 19  1  0
 19 16  2  0
 16 17  1  0
 17 18  1  0
 16 14  1  0
 14 15  1  0
 14 12  2  0
 12 13  1  0
 23  3  1  0
 21  7  1  0
 12 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
 22 38  1  0
 23 39  1  0
  8 29  1  0
 19 37  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 13 30  1  0
M  END


  Mrv0541 05061309072D          

 23 25  0  0  0  0            999 V2000
    2.8579    2.4750    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
    3.5724    1.2375    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
   -1.4289    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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
    0.0000    2.4750    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
   -0.7145    1.2375    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  1  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  8  2  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 10  2  0  0  0  0
 18 17  1  0  0  0  0
 19 13  2  0  0  0  0
 20 18  1  0  0  0  0
 21  2  1  0  0  0  0
 21 12  1  0  0  0  0
 22  3  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0052381

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC)C(C)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O5/c1-10-14(22-3)9-16-17(18(10)20)13(19)8-15(23-16)11-4-6-12(21-2)7-5-11/h4-9,20H,1-3H3

> <INCHI_KEY>
QPWOSZAYIILLKU-UHFFFAOYSA-N

> <FORMULA>
C18H16O5

> <MOLECULAR_WEIGHT>
312.3166

> <EXACT_MASS>
312.099773622

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.11967434726353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methyl-4H-chromen-4-one

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.5118986349999997

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.383130154063778

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.955060713492566

> <JCHEM_PKA_STRONGEST_BASIC>
-4.482772279975525

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
86.91969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-desmethyleucalyptin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   4.620   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      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4    6   11                                                       
CONECT    5    7   11                                                       
CONECT    6    4   12                                                       
CONECT    7    5   12                                                       
CONECT    8   13   15                                                       
CONECT    9   14   16                                                       
CONECT   10    1   14   18                                                  
CONECT   11    4    5   15                                                  
CONECT   12    6    7   21                                                  
CONECT   13    8   17   19                                                  
CONECT   14    9   10   22                                                  
CONECT   15    8   11   23                                                  
CONECT   16    9   17   23                                                  
CONECT   17   13   16   18                                                  
CONECT   18   10   17   20                                                  
CONECT   19   13                                                            
CONECT   20   18                                                            
CONECT   21    2   12                                                       
CONECT   22    3   14                                                       
CONECT   23   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxybenzoic acid	HMDB
2-Hydroxybenzoic acid monosodium salt	HMDB
2-Hydroxybenzoic acid sodium salt	HMDB
2-Hydroxybenzoic acid, monosodium salt	HMDB
5-Hydroxy-7,4'-dimethoxy-6-methylflavone	HMDB
5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methyl-4H-1-benzopyran-4-one	HMDB
8-Demethyleucalyptin	HMDB
8-Desmethyleucalyptin	HMDB
Benzoic acid, 2-hydroxy-, sodium salt (1:1)	HMDB
Enterosalicyl	HMDB
Idocyl novum	HMDB
Monosodium 2-hydroxybenzoate	HMDB
Nasal	HMDB
Natium salicylicum	HMDB
Natrium salicylat	HMDB
O-Hydroxybenzoic acid monosodium salt	HMDB
Pabalate	HMDB
Salicylic acid na+	HMDB
Salicylic acid sodium salt	HMDB
Salicylic acid, na	HMDB
Salsonin	HMDB
Sodium salicylate (JP15/usp)	HMDB
Sodium salicylate	HMDB

Chemical Formula

C₁₈H₁₆O₅

Average Mass

312.3166 Da

Monoisotopic Mass

312.09977 Da

IUPAC Name

5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methyl-4H-chromen-4-one

Traditional Name

8-desmethyleucalyptin

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC)C(C)=C2O

InChI Identifier

InChI=1S/C18H16O5/c1-10-14(22-3)9-16-17(18(10)20)13(19)8-15(23-16)11-4-6-12(21-2)7-5-11/h4-9,20H,1-3H3

InChI Key

QPWOSZAYIILLKU-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, 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

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abies spectabilis	LOTUS Database	35616633
Artemisia austriaca	Plant	KNApSAcK
Callistemon citrinus	LOTUS Database	35616633
Callistemon juniperinus	Plant	KNApSAcK
Callistemon lanceolatus	LOTUS Database	35616633
Callistemon rigidus	Plant	KNApSAcK
Callistemon salignus	Plant	KNApSAcK
Callistemon salignus var.viridiflorus	Plant	KNApSAcK
Callistemon speciosus	Plant	KNApSAcK
Callistemon spp.	Plant	KNApSAcK
Callistemon teretifolius	Plant	KNApSAcK
Corymbia torelliana	LOTUS Database	35616633
Eucalyptus torelliana	Plant	KNApSAcK
Gaultheria procumbens	Plant	KNApSAcK
Kalmia spp.	Plant	KNApSAcK
Lophostemon palustre	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

4p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Ether
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111027 )

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	3.68	ALOGPS
logP	3.51	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.96	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	86.92 m³·mol⁻¹	ChemAxon
Polarizability	33.12 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

HMDB0036411

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015291

KNApSAcK ID

C00003990

Chemspider ID

24843986

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15715157

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methyl-4H-1-benzopyran-4-one (NP0052381)

MOL for NP0052381 (5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methyl-4H-1-benzopyran-4-one)

3D MOL for NP0052381 (5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methyl-4H-1-benzopyran-4-one)

3D SDF for NP0052381 (5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methyl-4H-1-benzopyran-4-one)

3D-SDF for NP0052381 (5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methyl-4H-1-benzopyran-4-one)

PDB for NP0052381 (5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methyl-4H-1-benzopyran-4-one)

3D PDB for NP0052381 (5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methyl-4H-1-benzopyran-4-one)

SMILES for NP0052381 (5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methyl-4H-1-benzopyran-4-one)

INCHI for NP0052381 (5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methyl-4H-1-benzopyran-4-one)

Structure for NP0052381 (5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methyl-4H-1-benzopyran-4-one)

3D Structure for NP0052381 (5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methyl-4H-1-benzopyran-4-one)