NP-MRD: Showing NP-Card for 3'-Hydroxy-3,5,6,7,8,4',5'-heptamethoxyflavone (NP0053114)

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Record Information

Version

2.0

Created at

2022-04-27 23:54:04 UTC

Updated at

2022-04-27 23:54:04 UTC

NP-MRD ID

NP0053114

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3'-Hydroxy-3,5,6,7,8,4',5'-heptamethoxyflavone

Description

3'-Hydroxy-3,5,6,7,8,4',5'-heptamethoxyflavone belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. Thus, 3'-hydroxy-3,5,6,7,8,4',5'-heptamethoxyflavone is considered to be a flavonoid lipid molecule. 3'-Hydroxy-3,5,6,7,8,4',5'-heptamethoxyflavone is found in Persicaria orientalis and Polygonum orientale . 3'-Hydroxy-3,5,6,7,8,4',5'-heptamethoxyflavone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161514262D          

 32 34  0  0  0  0            999 V2000
    0.0000   -2.4750    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 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    1.2375    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
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
    4.2868   -1.6500    0.0000 O   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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
   -2.1434   -0.4125    0.0000 O   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    1.2375    0.0000 O   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
   -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 O   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
    0.0000    0.8250    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
  6  7  2  0  0  0  0
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  7 10  1  0  0  0  0
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 16 19  2  0  0  0  0
  6 19  1  0  0  0  0
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 20 21  2  0  0  0  0
  4 22  1  0  0  0  0
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 29 30  1  0  0  0  0
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 29 32  2  0  0  0  0
 22 32  1  0  0  0  0
M  END

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
   -3.7682   -0.2561    3.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5549   -0.3450    2.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441   -0.3128    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040   -0.1898    0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0028   -0.5277    1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -0.8270    2.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    0.1493    3.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3763   -0.4763    1.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695   -0.7343    2.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231    0.2767    3.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -0.1717    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3778   -0.1282    0.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2220   -1.2130   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996    0.0817   -0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032    0.3892   -2.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -0.6892   -3.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9226    0.0309   -0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344    0.2857   -2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    0.5660   -3.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651    0.2314   -2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8485    0.5046   -3.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    1.8461   -3.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877   -0.2564   -1.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4454   -0.3804   -1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3330   -0.4778   -2.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4705   -0.2250    4.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1680    1.1803    3.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306    1.1610    3.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297    0.6676    3.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7506   -1.4983    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668   -0.4055   -4.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5111   -1.5425   -2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2288   -1.0876   -2.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762    2.2777   -2.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    2.4764   -3.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463    1.8314   -4.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012   -0.2738   -2.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9956   -0.4583   -3.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7820    0.6503    1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3726    1.5523    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5454    0.8784   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14 40  1  0
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 11 37  1  0
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 11 39  1  0
M  END


  Mrv1533004161514262D          

 32 34  0  0  0  0            999 V2000
    0.0000   -2.4750    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 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    1.2375    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
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
    4.2868   -1.6500    0.0000 O   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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
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    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
  4 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0053114

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(O)=C1OC)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O10/c1-25-12-9-10(8-11(23)16(12)26-2)15-19(28-4)14(24)13-17(27-3)20(29-5)22(31-7)21(30-6)18(13)32-15/h8-9,23H,1-7H3

> <INCHI_KEY>
VWAORUMUPBQCHI-UHFFFAOYSA-N

> <FORMULA>
C22H24O10

> <MOLECULAR_WEIGHT>
448.424

> <EXACT_MASS>
448.136946973

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.472904598071494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-hydroxy-4,5-dimethoxyphenyl)-3,5,6,7,8-pentamethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
1.5837952243333335

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.511945800783657

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1231942519095055

> <JCHEM_POLAR_SURFACE_AREA>
111.14000000000003

> <JCHEM_REFRACTIVITY>
114.44989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-hydroxy-4,5-dimethoxyphenyl)-3,5,6,7,8-pentamethoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   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  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   19                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16    6   20                                                  
CONECT   20   19    3   21                                                  
CONECT   21   20                                                            
CONECT   22    4   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   22                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄O₁₀

Average Mass

448.4240 Da

Monoisotopic Mass

448.13695 Da

IUPAC Name

2-(3-hydroxy-4,5-dimethoxyphenyl)-3,5,6,7,8-pentamethoxy-4H-chromen-4-one

Traditional Name

2-(3-hydroxy-4,5-dimethoxyphenyl)-3,5,6,7,8-pentamethoxychromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(O)=C1OC)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1

InChI Identifier

InChI=1S/C22H24O10/c1-25-12-9-10(8-11(23)16(12)26-2)15-19(28-4)14(24)13-17(27-3)20(29-5)22(31-7)21(30-6)18(13)32-15/h8-9,23H,1-7H3

InChI Key

VWAORUMUPBQCHI-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
Persicaria orientalis	LOTUS Database	35616633
Polygonum orientale	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Substituents

Cardanolide-glycoside
Steroidal glycoside
14-hydroxysteroid
Hydroxysteroid
11-hydroxysteroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
2-furanone
Monosaccharide
Oxane
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Dihydrofuran
Secondary alcohol
Carboxylic acid ester
Lactone
Polyol
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	2.58	ALOGPS
logP	1.58	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.51	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	111.14 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	114.45 m³·mol⁻¹	ChemAxon
Polarizability	45.47 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	Yes	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

Not Available

METLIN ID

Not Available

PubChem Compound

13983767

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3'-Hydroxy-3,5,6,7,8,4',5'-heptamethoxyflavone (NP0053114)

MOL for NP0053114 (3'-Hydroxy-3,5,6,7,8,4',5'-heptamethoxyflavone)

3D MOL for NP0053114 (3'-Hydroxy-3,5,6,7,8,4',5'-heptamethoxyflavone)

3D SDF for NP0053114 (3'-Hydroxy-3,5,6,7,8,4',5'-heptamethoxyflavone)

3D-SDF for NP0053114 (3'-Hydroxy-3,5,6,7,8,4',5'-heptamethoxyflavone)

PDB for NP0053114 (3'-Hydroxy-3,5,6,7,8,4',5'-heptamethoxyflavone)

3D PDB for NP0053114 (3'-Hydroxy-3,5,6,7,8,4',5'-heptamethoxyflavone)

SMILES for NP0053114 (3'-Hydroxy-3,5,6,7,8,4',5'-heptamethoxyflavone)

INCHI for NP0053114 (3'-Hydroxy-3,5,6,7,8,4',5'-heptamethoxyflavone)

Structure for NP0053114 (3'-Hydroxy-3,5,6,7,8,4',5'-heptamethoxyflavone)

3D Structure for NP0053114 (3'-Hydroxy-3,5,6,7,8,4',5'-heptamethoxyflavone)