NP-MRD: Showing NP-Card for 5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one (NP0052288)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-27 23:23:46 UTC

Updated at

2022-04-27 23:23:46 UTC

NP-MRD ID

NP0052288

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one

Description

Velutin 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, velutin is considered to be a flavonoid lipid molecule. 5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one is found in Ajania fastigiata, Antirrhinum spp., Arnica longifolia, Artemisia caerulescens, Artemisia capillaris, Artemisia gmelinii, Artemisia iwayomogi, Artemisia oliveriana, Avicennia marina, Bahia glandulosa, Blumea balsamifera, Bracteantha viscosa, Ceanothus velutinus, Chiliadenus montanus, Chromolaena meridensis, Cistus clusii, Daphne feddei, Drimys winteri , Eriodictyon californicum, Eriodictyon sessilifolium, Eucryphia spp., Petunia patagonica, Frullania teneriffae, Gnaphalium gaudichaudianum DC , Gyrinops walla, Haplopappus bailahuen, Helichrysum bracteatum, Heterotheca pilosa, Hymenothrix glandulopubescens, Kitaibela vitifolia, Lantana montevidensis, Larrea divaricata , Larrea tridentata , Lethedon tannaensis , Madia sativa , Mirabilis viscosa, Monoclea gottschei, Nonea lutea, Nonea pulla, Petunia parviflora, Piper pedicellatum, Piper porphyrophyllum, Piper umbellatum, Pseudognaphalium gaudichaudianum, Salpiglossis sinuata, Salvia candidissima, Salvia chinopeplica, Salvia chionopeplica, Salvia sclarea , Senecio viscosus, Teucrium marum , Trichophorum cespitosum, Turnera diffusa, Vernonanthura nudiflora, Veronica flexuosa and Wigandia urens. Velutin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
    6.3986    1.3051   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743    1.7752   -0.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576    0.8231   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   -0.5033   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439   -1.4873    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966   -2.7901    0.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380   -1.0500    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935   -1.9311    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012   -3.1549    0.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958   -1.4163    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741   -0.0897    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065    0.4802    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815    1.8353   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3382    2.3846   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780    1.6328    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7535    2.2116    0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033    0.2772    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4191   -0.5203    0.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3644   -1.9079    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0289   -0.2927    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629    0.6947   -0.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114    0.2952   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390    1.2166   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4586    0.4551   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6355    0.8412    0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1315    2.0457   -0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467   -0.8561   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064   -3.6392    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087   -2.1103    0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    2.5033   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662    3.4668   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8683    3.1885   -0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7202   -2.4398   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0328   -2.1870    1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4179   -2.2853    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872   -1.3464    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    2.2487   -0.4482 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 21  1  0
 21 22  1  0
 22 23  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 23  3  1  0
 20 12  1  0
 22  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
 10 29  1  0
 23 37  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
 19 33  1  0
 19 34  1  0
 19 35  1  0
 20 36  1  0
M  END


  Mrv1533004171501262D          

 23 25  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   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   -0.4125    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
    1.4289    0.8250    0.0000 O   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
    2.8579    0.0000    0.0000 C   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
    3.5724   -0.4125    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
    2.8579   -1.6500    0.0000 O   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0052288

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3

> <INCHI_KEY>
ROCUOVBWAWAQFD-UHFFFAOYSA-N

> <FORMULA>
C17H14O6

> <MOLECULAR_WEIGHT>
314.293

> <EXACT_MASS>
314.079038171

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.910017114846752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.6949119239999995

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.206931508915888

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.359367374428503

> <JCHEM_PKA_STRONGEST_BASIC>
-4.513781073185396

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
83.85940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
velutin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   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  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13    3                                                       
CONECT   15   11   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   15                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Value	Source
5,4'-Dihydroxy-7,3'-dimethoxyflavone	MeSH

Chemical Formula

C₁₇H₁₄O₆

Average Mass

314.2930 Da

Monoisotopic Mass

314.07904 Da

IUPAC Name

5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one

Traditional Name

velutin

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3

InChI Key

ROCUOVBWAWAQFD-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
Ajania fastigiata	LOTUS Database	35616633
Antirrhinum spp.	Plant	KNApSAcK
Arnica longifolia	LOTUS Database	35616633
Artemisia caerulescens	Plant	KNApSAcK
Artemisia capillaris	LOTUS Database	35616633
Artemisia gmelinii	LOTUS Database	35616633
Artemisia iwayomogi	Plant	KNApSAcK
Artemisia oliveriana	Plant	KNApSAcK
Avicennia marina	LOTUS Database	35616633
Bahia glandulosa	Plant	KNApSAcK
Blumea balsamifera	LOTUS Database	35616633
Bracteantha viscosa	Plant	KNApSAcK
Ceanothus velutinus	Plant	KNApSAcK
Chiliadenus montanus	LOTUS Database	35616633
Chromolaena meridensis	Plant	KNApSAcK
Cistus clusii	Plant	KNApSAcK
Daphne feddei	LOTUS Database	35616633
Drimys winteri	Plant	KNApSAcK
Eriodictyon californicum	LOTUS Database	35616633
Eriodictyon sessilifolium	Plant	KNApSAcK
Eucryphia spp.	Plant	KNApSAcK
Fabiana australis	LOTUS Database	35616633
Frullania teneriffae	LOTUS Database	35616633
Gnaphalium gaudichaudianum DC	Plant	KNApSAcK
Gyrinops walla	LOTUS Database	35616633
Haplopappus bailahuen	Plant	KNApSAcK
Helichrysum bracteatum	Plant	KNApSAcK
Heterotheca pilosa	Plant	KNApSAcK
Hymenothrix glandulopubescens	LOTUS Database	35616633
Kitaibela vitifolia	Plant	KNApSAcK
Lantana montevidensis	Plant	KNApSAcK
Larrea divaricata	Plant	KNApSAcK
Larrea tridentata	Plant	KNApSAcK
Lethedon tannaensis	Plant	KNApSAcK
Madia sativa	Plant	KNApSAcK
Mirabilis viscosa	Plant	KNApSAcK
Monoclea gottschei	Plant	KNApSAcK
Nonea lutea	Plant	KNApSAcK
Nonea pulla	Plant	KNApSAcK
Petunia parviflora	Plant	KNApSAcK
Piper pedicellatum	LOTUS Database	35616633
Piper porphyrophyllum	LOTUS Database	35616633
Piper umbellatum	LOTUS Database	35616633
Pseudognaphalium gaudichaudianum	LOTUS Database	35616633
Salpiglossis sinuata	Plant	KNApSAcK
Salvia candidissima	Plant	KNApSAcK
Salvia chinopeplica	Plant	KNApSAcK
Salvia chionopeplica	Plant	KNApSAcK
Salvia sclarea	Plant	KNApSAcK
Senecio viscosus	Plant	KNApSAcK
Teucrium marum	Plant	KNApSAcK
Trichophorum cespitosum	Plant	KNApSAcK
Turnera diffusa	LOTUS Database	35616633
Vernonanthura nudiflora	LOTUS Database	35616633
Veronica flexuosa	Plant	KNApSAcK
Wigandia urens	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

3p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Ether
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111053 )

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	3.26	ALOGPS
logP	2.69	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.36	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	83.86 m³·mol⁻¹	ChemAxon
Polarizability	31.91 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Velutin

METLIN ID

Not Available

PubChem Compound

5464381

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one (NP0052288)

MOL for NP0052288 (5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one)

3D MOL for NP0052288 (5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one)

3D SDF for NP0052288 (5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one)

3D-SDF for NP0052288 (5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one)

PDB for NP0052288 (5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one)

3D PDB for NP0052288 (5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one)

SMILES for NP0052288 (5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one)

INCHI for NP0052288 (5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one)

Structure for NP0052288 (5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one)

3D Structure for NP0052288 (5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one)