NP-MRD: Showing NP-Card for 5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone (NP0053285)

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Record Information

Version

2.0

Created at

2022-04-27 23:59:43 UTC

Updated at

2022-04-27 23:59:43 UTC

NP-MRD ID

NP0053285

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone

Description

5,4'-Dihydroxy-3,3'-dimethoxy-6:7-Methylenedioxyflavone, also known as DDMDF CPD, belongs to the class of organic compounds known as 3-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone. Thus, 5,4'-dihydroxy-3,3'-dimethoxy-6:7-Methylenedioxyflavone is considered to be a flavonoid lipid molecule. 5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone is found in Spinacia oleracea . 5,4'-Dihydroxy-3,3'-dimethoxy-6:7-Methylenedioxyflavone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241208132D          

 26 29  0  0  0  0            999 V2000
    3.4926   -1.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   -2.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489    1.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2233    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2233    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    1.4925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    0.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    2.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    2.4757    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
  2  7  2  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
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  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
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
    3.7737    2.9607    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805    1.7479   -0.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074    0.5534   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528    0.5238    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981   -0.7267    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369   -0.7061    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    0.4206    0.5123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270    0.5800    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532    1.7905    1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057    1.9829    1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2392    0.9503    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7244   -0.2768    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967   -1.2487    0.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -0.4695    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -1.6430   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148   -2.6104   -0.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142   -1.7813   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706   -2.9950   -0.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -3.1674   -2.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5245    1.4236    1.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5115    2.8326    1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1780    3.0792    1.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438   -1.8512   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -1.8175   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5532   -0.5996   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346   -0.5002   -0.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426    2.9668   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4290    3.8373   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475    3.0563    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432    1.4133    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695    2.5921    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6124   -2.1590   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791   -4.2327   -2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772   -2.9482   -2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -2.4785   -2.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2459    3.1846    2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7377    3.2536    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963   -2.8261   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368   -2.7545   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4552   -1.3567   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 25  2  0
 25 26  1  0
 25 24  1  0
 24 23  2  0
 23  5  1  0
  5  4  2  0
  5  6  1  0
  6 17  2  0
 17 18  1  0
 18 19  1  0
 17 15  1  0
 15 16  2  0
 15 14  1  0
 14  8  2  0
  8  7  1  0
  8  9  1  0
  9 10  2  0
 10 22  1  0
 22 21  1  0
 21 20  1  0
 20 11  1  0
 11 12  2  0
 12 13  1  0
  4  3  1  0
  7  6  1  0
 11 10  1  0
 12 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 26 40  1  0
 24 39  1  0
 23 38  1  0
  4 30  1  0
 19 33  1  0
 19 34  1  0
 19 35  1  0
  9 31  1  0
 21 36  1  0
 21 37  1  0
 13 32  1  0
M  END


  Mrv0541 02241208132D          

 26 29  0  0  0  0            999 V2000
    3.4926   -1.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   -2.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489    1.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2233    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2233    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    1.4925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    0.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    2.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    2.4757    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
  2  7  2  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
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  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
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0053285

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O1)C=C1OCOC1=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C18H14O8/c1-22-10-5-8(3-4-9(10)19)16-18(23-2)15(21)13-11(26-16)6-12-17(14(13)20)25-7-24-12/h3-6,19-20H,7H2,1-2H3

> <INCHI_KEY>
QDUQFPNXGXDSQJ-UHFFFAOYSA-N

> <FORMULA>
C18H14O8

> <MOLECULAR_WEIGHT>
358.299

> <EXACT_MASS>
358.068867424

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.072182548890204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.341819698666667

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.220138206748741

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.580596685061915

> <JCHEM_PKA_STRONGEST_BASIC>
-4.374112192351725

> <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

> <JCHEM_REFRACTIVITY>
89.88170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2H-[1,3]dioxolo[4,5-g]chromen-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       6.520  -2.311   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.185  -1.541   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.185  -0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.853   0.769   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.518  -0.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.518  -1.541   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.853  -2.311   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.853  -3.851   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.185  -4.621   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.853   2.309   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.518   3.081   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.183   2.309   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.183   0.769   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.149  -0.001   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.483   0.769   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.815   0.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.150   0.771   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.150   2.311   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.616   2.786   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.520   1.541   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.616   0.294   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.149   4.621   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.149   3.079   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.483   2.311   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.815   3.081   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.815   4.621   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13    5   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   17   20                                                       
CONECT   22   23                                                            
CONECT   23   12   22   24                                                  
CONECT   24   15   23   25                                                  
CONECT   25   18   24   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Value	Source
DDMDF CPD	HMDB
5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone	MeSH

Chemical Formula

C₁₈H₁₄O₈

Average Mass

358.2990 Da

Monoisotopic Mass

358.06887 Da

IUPAC Name

9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one

Traditional Name

9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2H-[1,3]dioxolo[4,5-g]chromen-8-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O1)C=C1OCOC1=C2O

InChI Identifier

InChI=1S/C18H14O8/c1-22-10-5-8(3-4-9(10)19)16-18(23-2)15(21)13-11(26-16)6-12-17(14(13)20)25-7-24-12/h3-6,19-20H,7H2,1-2H3

InChI Key

QDUQFPNXGXDSQJ-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
Spinacia oleracea	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

3-O-methylated flavonoids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12113021 )

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	2.55	ALOGPS
logP	2.34	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.58	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	89.88 m³·mol⁻¹	ChemAxon
Polarizability	35.07 Å³	ChemAxon
Number of Rings	4	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

HMDB0029272

DrugBank ID

Not Available

Phenol Explorer Compound ID

389

FoodDB ID

FDB000218

KNApSAcK ID

Not Available

Chemspider ID

21375136

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44259873

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone (NP0053285)

MOL for NP0053285 (5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone)

3D MOL for NP0053285 (5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone)

3D SDF for NP0053285 (5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone)

3D-SDF for NP0053285 (5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone)

PDB for NP0053285 (5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone)

3D PDB for NP0053285 (5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone)

SMILES for NP0053285 (5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone)

INCHI for NP0053285 (5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone)

Structure for NP0053285 (5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone)

3D Structure for NP0053285 (5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone)