NP-MRD: Showing NP-Card for 3,5,3'-Trihydroxy-7,4'-dimethoxyflavone (NP0043802)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Show more...Show more...Show more...

Record Information

Version

2.0

Created at

2021-06-22 17:18:21 UTC

Updated at

2021-06-22 17:18:21 UTC

NP-MRD ID

NP0043802

Secondary Accession Numbers

NP0044790

Natural Product Identification

Common Name

3,5,3'-Trihydroxy-7,4'-dimethoxyflavone

Description

Ombuin belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. Thus, ombuin is considered to be a flavonoid. Ombuin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 3,5,3'-Trihydroxy-7,4'-dimethoxyflavone is found in Ageratina areolaris, Physalis alkekengi var. franchetii , Caesalpinia sappan , Clausena dunniana, Gynostemon pentaphyllum, Amomum koenigii, Miliusa balansae, Morinda morindoides and Senna septemtrionalis. 3,5,3'-Trihydroxy-7,4'-dimethoxyflavone was first documented in 2008 (PMID: 18384188). Based on a literature review a small amount of articles have been published on ombuin (PMID: 22673832) (PMID: 23186307).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

NP0043802
     RDKit          3D

 38 40  0  0  0  0  0  0  0  0999 V2000
   -4.9788    2.6911    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3200    1.3508    0.5820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3391    0.3827    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837   -0.9091    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127   -1.8949   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286   -3.1671   -0.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3800   -1.5680   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705   -2.4542   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022   -3.6502   -0.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259   -2.0528   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9523   -3.0016   -0.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418   -0.7387   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907   -0.2100   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198   -0.9094   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958   -0.3078   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831    1.0329   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403    1.6079   -0.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153    0.8752   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    1.7761    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259    3.1314    0.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475    1.1462   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7754    0.0918   -0.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281   -0.2457   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0069    0.7037    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8548    3.1903    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    2.6899    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6409    3.2385   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7186   -1.2176    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350   -3.9562   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -3.9488   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924   -1.9472   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763   -0.8928   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612    0.2104    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4171    0.2604   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3585    1.5795   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    3.6571    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783    1.7343    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110    1.7218    0.4631 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  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  1  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 23  7  1  0
 21 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
 11 30  1  0
 14 31  1  0
 15 32  1  0
 18 33  1  0
 18 34  1  0
 18 35  1  0
 20 36  1  0
 21 37  1  0
 24 38  1  0
M  END

  Mrv1652306222119182D          

 24 26  0  0  0  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
   -0.7145   -2.8875    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   -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
    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 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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 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
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 22  1  0  0  0  0
 10 23  1  0  0  0  0
  4 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043802

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3

> <INCHI_KEY>
BWORNNDZQGOKBY-UHFFFAOYSA-N

> <FORMULA>
C17H14O7

> <MOLECULAR_WEIGHT>
330.292

> <EXACT_MASS>
330.073952791

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.69230758493984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.448087576

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.999248696898537

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.145347555655744

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9240494003842263

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
85.8268

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ombuin

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043802
     RDKit          3D

 38 40  0  0  0  0  0  0  0  0999 V2000
   -4.9788    2.6911    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3200    1.3508    0.5820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3391    0.3827    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837   -0.9091    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127   -1.8949   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286   -3.1671   -0.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3800   -1.5680   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705   -2.4542   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022   -3.6502   -0.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259   -2.0528   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9523   -3.0016   -0.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418   -0.7387   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907   -0.2100   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198   -0.9094   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958   -0.3078   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831    1.0329   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403    1.6079   -0.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153    0.8752   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    1.7761    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259    3.1314    0.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475    1.1462   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7754    0.0918   -0.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281   -0.2457   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0069    0.7037    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8548    3.1903    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    2.6899    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6409    3.2385   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7186   -1.2176    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350   -3.9562   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -3.9488   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924   -1.9472   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763   -0.8928   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612    0.2104    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4171    0.2604   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3585    1.5795   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    3.6571    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783    1.7343    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110    1.7218    0.4631 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  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  1  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 23  7  1  0
 21 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
 11 30  1  0
 14 31  1  0
 15 32  1  0
 18 33  1  0
 18 34  1  0
 18 35  1  0
 20 36  1  0
 21 37  1  0
 24 38  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+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   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   24                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   19                                                  
CONECT   10    9   11   23                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18    9                                                       
CONECT   20   16   21                                                       
CONECT   21   20                                                            
CONECT   22   14                                                            
CONECT   23   10                                                            
CONECT   24    4                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    NP0043802
HETATM    1  C1  UNL     1      -4.979   2.691   0.851  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.320   1.351   0.582  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.339   0.383   0.293  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.684  -0.909   0.035  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.713  -1.895  -0.256  1.00  0.00           C  
HETATM    6  O2  UNL     1      -4.129  -3.167  -0.505  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.380  -1.568  -0.287  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.370  -2.454  -0.560  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.602  -3.650  -0.805  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.026  -2.053  -0.575  1.00  0.00           C  
HETATM   11  O4  UNL     1       0.952  -3.002  -0.859  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.242  -0.739  -0.306  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.591  -0.210  -0.293  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.720  -0.909  -0.534  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.996  -0.308  -0.500  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.083   1.033  -0.211  1.00  0.00           C  
HETATM   17  O5  UNL     1       5.340   1.608  -0.181  1.00  0.00           O  
HETATM   18  C13 UNL     1       6.515   0.875  -0.433  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.964   1.776   0.039  1.00  0.00           C  
HETATM   20  O6  UNL     1       3.026   3.131   0.333  1.00  0.00           O  
HETATM   21  C15 UNL     1       1.748   1.146  -0.006  1.00  0.00           C  
HETATM   22  O7  UNL     1      -0.775   0.092  -0.045  1.00  0.00           O  
HETATM   23  C16 UNL     1      -2.028  -0.246  -0.023  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.007   0.704   0.262  1.00  0.00           C  
HETATM   25  H1  UNL     1      -5.855   3.190   1.296  1.00  0.00           H  
HETATM   26  H2  UNL     1      -4.136   2.690   1.568  1.00  0.00           H  
HETATM   27  H3  UNL     1      -4.641   3.239  -0.068  1.00  0.00           H  
HETATM   28  H4  UNL     1      -5.719  -1.218   0.047  1.00  0.00           H  
HETATM   29  H5  UNL     1      -3.635  -3.956  -0.716  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.692  -3.949  -1.048  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.692  -1.947  -0.761  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.876  -0.893  -0.696  1.00  0.00           H  
HETATM   33  H9  UNL     1       6.761   0.210   0.408  1.00  0.00           H  
HETATM   34  H10 UNL     1       6.417   0.260  -1.374  1.00  0.00           H  
HETATM   35  H11 UNL     1       7.359   1.579  -0.606  1.00  0.00           H  
HETATM   36  H12 UNL     1       2.195   3.657   0.512  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.878   1.734   0.190  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.711   1.722   0.463  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   28
CONECT    5    6    7    7
CONECT    6   29
CONECT    7    8   23
CONECT    8    9    9   10
CONECT   10   11   12   12
CONECT   11   30
CONECT   12   13   22
CONECT   13   14   14   21
CONECT   14   15   31
CONECT   15   16   16   32
CONECT   16   17   19
CONECT   17   18
CONECT   18   33   34   35
CONECT   19   20   21   21
CONECT   20   36
CONECT   21   37
CONECT   22   23
CONECT   23   24   24
CONECT   24   38
END

NP0043802
     RDKit          3D

38 40  0  0  0  0  0  0  0  0999 V2000
   -4.9788    2.6911    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3200    1.3508    0.5820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3391    0.3827    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837   -0.9091    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127   -1.8949   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286   -3.1671   -0.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3800   -1.5680   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705   -2.4542   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022   -3.6502   -0.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259   -2.0528   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9523   -3.0016   -0.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418   -0.7387   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907   -0.2100   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198   -0.9094   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958   -0.3078   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831    1.0329   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403    1.6079   -0.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153    0.8752   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    1.7761    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259    3.1314    0.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475    1.1462   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7754    0.0918   -0.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281   -0.2457   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0069    0.7037    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8548    3.1903    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    2.6899    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6409    3.2385   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7186   -1.2176    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350   -3.9562   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -3.9488   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924   -1.9472   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763   -0.8928   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612    0.2104    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4171    0.2604   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3585    1.5795   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    3.6571    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783    1.7343    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110    1.7218    0.4631 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  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  1  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 23  7  1  0
 21 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
 11 30  1  0
 14 31  1  0
 15 32  1  0
 18 33  1  0
 18 34  1  0
 18 35  1  0
 20 36  1  0
 21 37  1  0
 24 38  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
3,5-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one	ChEBI
4',7-Dimethoxy-3,3',5-trihydroxyflavone	ChEBI
7,4'-Di-O-methylquercetin	ChEBI
Ombuine	MeSH

Chemical Formula

C₁₇H₁₄O₇

Average Mass

330.2920 Da

Monoisotopic Mass

330.07395 Da

IUPAC Name

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

Traditional Name

ombuin

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3

InChI Key

BWORNNDZQGOKBY-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 100 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, 25 MHz, Dimethylsulfoxide-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	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, 150 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, 200 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, 25 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, 50 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

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
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
Ageratina areolaris	LOTUS Database	35616633
Alkekengi officinarum var. franchetii	Plant	KNApSAcK
Ambrosia deltoidea	KNApSAcK Database	22123792
Amomum koenigii	KNApSAcK Database	22123792
Angelonia spp.	KNApSAcK Database	22123792
Biancaea sappan	Plant	KNApSAcK
Caesalpinia sappan	KNApSAcK Database	22123792
Cassia spp.	KNApSAcK Database	22123792
Chromolaena odorata	KNApSAcK Database	22123792
Clausena dunniana	LOTUS Database	35616633
Eupatorium spp.	KNApSAcK Database	22123792
Gynostemon pentaphyllum	-	KNApSAcK
Hyptis brevipes	KNApSAcK Database	22123792
Iris potaninii	KNApSAcK Database	22123792
Meistera koenigii	Linigton's dataset	Hui Dong, Yu-Lin Gou, Shu-Geng Cao, Shao-Xing Chen, Keng-Yeow Sim, Swee-Hock Goh, R. Manjunatha K...
Miliusa balansae	LOTUS Database	35616633
Morinda morindoides	LOTUS Database	35616633
Ostrya spp.	KNApSAcK Database	22123792
Physalis alkekengi var. franchetii	KNApSAcK Database	22123792
Phytolacca dioica	KNApSAcK Database	22123792
Pogostemon cablin	KNApSAcK Database	22123792
Senna septemtrionalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavonols

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

trihydroxyflavone (CHEBI:67493 )
flavonols (CHEBI:67493 )
dimethoxyflavone (CHEBI:67493 )
Flavones and Flavonols (LMPK12112652 )

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	2.29	ALOGPS
logP	2.45	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.15	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	85.83 m³·mol⁻¹	ChemAxon
Polarizability	32.69 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

C00004643

Chemspider ID

4478412

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ombuin

METLIN ID

Not Available

PubChem Compound

5320287

PDB ID

Not Available

ChEBI ID

67493

Good Scents ID

Not Available

References

General References

Rao YK, Fang SH, Tzeng YM: Antiinflammatory activities of flavonoids and a triterpene caffeate isolated from Bauhinia variegata. Phytother Res. 2008 Jul;22(7):957-62. doi: 10.1002/ptr.2448. [PubMed:18384188 ]
Grabher P, Durieu E, Kouloura E, Halabalaki M, Skaltsounis LA, Meijer L, Hamburger M, Potterat O: Library-based discovery of DYRK1A/CLK1 inhibitors from natural product extracts. Planta Med. 2012 Jun;78(10):951-6. doi: 10.1055/s-0031-1298625. Epub 2012 Jun 6. [PubMed:22673832 ]
Zhang ML, Irwin D, Li XN, Sauriol F, Shi XW, Wang YF, Huo CH, Li LG, Gu YC, Shi QW: PPARgamma agonist from Chromolaena odorata. J Nat Prod. 2012 Dec 28;75(12):2076-81. doi: 10.1021/np300386d. Epub 2012 Nov 27. [PubMed:23186307 ]
Hui Dong, Yu-Lin Gou, Shu-Geng Cao, Shao-Xing Chen, Keng-Yeow Sim, Swee-Hock Goh, R. Manjunatha Kini (1999). Hui Dong, Yu-Lin Gou, Shu-Geng Cao, Shao-Xing Chen, Keng-Yeow Sim, Swee-Hock Goh, R. Manjunatha Kini. Eicosenones and methylated flavonols from Amomumkoenigii. Phytochemistry Volume 50, Issue 5, 10 March 1999, Pages 899-902 DOI: 10.1016/S0031-9422(98)00622-0. Phytochemistry.

Showing NP-Card for 3,5,3'-Trihydroxy-7,4'-dimethoxyflavone (NP0043802)

MOL for NP0043802 (3,5,3'-Trihydroxy-7,4'-dimethoxyflavone)

3D MOL for NP0043802 (3,5,3'-Trihydroxy-7,4'-dimethoxyflavone)

3D SDF for NP0043802 (3,5,3'-Trihydroxy-7,4'-dimethoxyflavone)

3D-SDF for NP0043802 (3,5,3'-Trihydroxy-7,4'-dimethoxyflavone)

PDB for NP0043802 (3,5,3'-Trihydroxy-7,4'-dimethoxyflavone)

3D PDB for NP0043802 (3,5,3'-Trihydroxy-7,4'-dimethoxyflavone)

SMILES for NP0043802 (3,5,3'-Trihydroxy-7,4'-dimethoxyflavone)

INCHI for NP0043802 (3,5,3'-Trihydroxy-7,4'-dimethoxyflavone)

Structure for NP0043802 (3,5,3'-Trihydroxy-7,4'-dimethoxyflavone)

3D Structure for NP0043802 (3,5,3'-Trihydroxy-7,4'-dimethoxyflavone)