NP-MRD: Showing NP-Card for 6-(1,3-Benzodioxol-5-yl)-7,9-dimethoxy-8H-1,3-dioxolo[4,5-g][1]benzopyran-8-one (NP0053289)

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Record Information

Version

2.0

Created at

2022-04-27 23:59:50 UTC

Updated at

2022-04-27 23:59:50 UTC

NP-MRD ID

NP0053289

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-(1,3-Benzodioxol-5-yl)-7,9-dimethoxy-8H-1,3-dioxolo[4,5-g][1]benzopyran-8-one

Description

Meliternatin belongs to the class of organic compounds known as 5-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C5 atom of the flavonoid backbone. Thus, meliternatin is considered to be a flavonoid lipid molecule. 6-(1,3-Benzodioxol-5-yl)-7,9-dimethoxy-8H-1,3-dioxolo[4,5-g][1]benzopyran-8-one is found in Acronychia octandra, Comptonella microcarpa, Melicope octandra, Melicope simplex, Melicope subunifoliolata (Stapf) T.G.Hartley, Melicope ternata and Melicope triphylla. Meliternatin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171511212D          

 27 31  0  0  0  0            999 V2000
    4.9279   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995   -0.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199   -0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2555   -0.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -5.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0860   -4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -3.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  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
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 19 27  1  0  0  0  0
M  END

     RDKit          3D

 41 45  0  0  0  0  0  0  0  0999 V2000
    1.4625    1.9972   -2.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.6374   -2.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605    0.3127   -1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -0.0815    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -0.2149    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -0.3407    1.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190   -0.5140    2.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8123   -0.5676    1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602   -0.4458   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464   -0.2700   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6203   -0.5318   -0.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6987   -0.2486    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2094   -0.7299    1.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050   -0.3660    1.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922   -0.3068    1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2054   -0.6244    2.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5791   -0.5581    2.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508   -0.1689    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338    0.1413   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918    0.5351   -1.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2084   -0.4374   -2.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    0.0802   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390    0.3881   -1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225    0.7454   -2.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5251   -0.1930    1.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8204   -0.2736    2.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6105   -0.8113    2.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4771    2.1226   -2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    2.2293   -3.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793    2.6328   -1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -0.3029    2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752   -0.6075    3.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345   -0.2094   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6372   -0.7387   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7975    0.8570    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244   -0.9257    3.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321   -1.3206   -2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2734   -0.7420   -2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0471   -0.0136   -3.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9780    0.7671    2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957   -0.9013    2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20 19  1  0
 19 22  2  0
 22 23  1  0
 23 24  2  0
 23  3  1  0
  3  2  1  0
  2  1  1  0
  3  4  2  0
  4 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 25  1  0
 25 26  1  0
 26 27  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 13  1  0
 13 12  1  0
 12 11  1  0
 11  9  1  0
  9 10  2  0
 18 19  1  0
 10  5  1  0
 15 22  1  0
 27 17  1  0
  9  8  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 16 36  1  0
 26 40  1  0
 26 41  1  0
  6 31  1  0
  7 32  1  0
 12 34  1  0
 12 35  1  0
 10 33  1  0
M  END


  Mrv1533004171511212D          

 27 31  0  0  0  0            999 V2000
    4.9279   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995   -0.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199   -0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2555   -0.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -5.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0860   -4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -3.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  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
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0053289

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C(=O)C(OC)=C(OC2=CC2=C1OCO2)C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H14O8/c1-21-18-14-12(6-13-17(18)26-8-25-13)27-16(19(22-2)15(14)20)9-3-4-10-11(5-9)24-7-23-10/h3-6H,7-8H2,1-2H3

> <INCHI_KEY>
FMZYQDFWORSVBZ-UHFFFAOYSA-N

> <FORMULA>
C19H14O8

> <MOLECULAR_WEIGHT>
370.313

> <EXACT_MASS>
370.068867411

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
36.621760795272024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2H-1,3-benzodioxol-5-yl)-7,9-dimethoxy-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
1.9221838096666666

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.236839340829684

> <JCHEM_POLAR_SURFACE_AREA>
81.68

> <JCHEM_REFRACTIVITY>
91.68680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meliternatin

> <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       9.199  -9.773   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.865  -9.003   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.865  -7.463   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.531  -6.693   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.531  -5.153   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.865  -4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.865  -2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.199  -2.073   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.519  -0.566   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.051  -0.406   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.677  -1.812   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.533  -2.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.533  -4.383   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.866  -5.153   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.866  -6.693   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.199  -5.153   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.199  -6.693   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.533  -7.463   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.198  -7.463   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.198  -9.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.864  -9.773   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.530  -9.003   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.066  -9.479   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.161  -8.233   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.066  -6.987   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.530  -7.463   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13    6   17                                                  
CONECT   17   16    3   18                                                  
CONECT   18   17                                                            
CONECT   19    4   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22   27                                                  
CONECT   27   26   19                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

View in JSmol

Synonyms

Value	Source
3,5-Dimethoxy-3',4',6,7-bismethylendioxyflavone	MeSH

Chemical Formula

C₁₉H₁₄O₈

Average Mass

370.3130 Da

Monoisotopic Mass

370.06887 Da

IUPAC Name

6-(2H-1,3-benzodioxol-5-yl)-7,9-dimethoxy-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one

Traditional Name

meliternatin

CAS Registry Number

Not Available

SMILES

COC1=C2C(=O)C(OC)=C(OC2=CC2=C1OCO2)C1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C19H14O8/c1-21-18-14-12(6-13-17(18)26-8-25-13)27-16(19(22-2)15(14)20)9-3-4-10-11(5-9)24-7-23-10/h3-6H,7-8H2,1-2H3

InChI Key

FMZYQDFWORSVBZ-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
Acronychia octandra	LOTUS Database	35616633
Comptonella microcarpa	Plant	KNApSAcK
Melicope octandra	Plant	KNApSAcK
Melicope simplex	Plant	KNApSAcK
Melicope subunifoliolata	Plant	KNApSAcK
Melicope ternata	Plant	KNApSAcK
Melicope triphylla	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C5 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

5-O-methylated flavonoids

Alternative Parents

Substituents

3-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
Flavone
3-methoxychromone
Chromone
Benzopyran
1-benzopyran
Benzodioxole
Anisole
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Vinylogous ester
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Acetal
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12113025 )

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	2.21	ALOGPS
logP	1.92	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	81.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	91.69 m³·mol⁻¹	ChemAxon
Polarizability	36.62 Å³	ChemAxon
Number of Rings	5	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

Not Available

METLIN ID

Not Available

PubChem Compound

386320

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 6-(1,3-Benzodioxol-5-yl)-7,9-dimethoxy-8H-1,3-dioxolo[4,5-g][1]benzopyran-8-one (NP0053289)

MOL for NP0053289 (6-(1,3-Benzodioxol-5-yl)-7,9-dimethoxy-8H-1,3-dioxolo[4,5-g][1]benzopyran-8-one)

3D MOL for NP0053289 (6-(1,3-Benzodioxol-5-yl)-7,9-dimethoxy-8H-1,3-dioxolo[4,5-g][1]benzopyran-8-one)

3D SDF for NP0053289 (6-(1,3-Benzodioxol-5-yl)-7,9-dimethoxy-8H-1,3-dioxolo[4,5-g][1]benzopyran-8-one)

3D-SDF for NP0053289 (6-(1,3-Benzodioxol-5-yl)-7,9-dimethoxy-8H-1,3-dioxolo[4,5-g][1]benzopyran-8-one)

PDB for NP0053289 (6-(1,3-Benzodioxol-5-yl)-7,9-dimethoxy-8H-1,3-dioxolo[4,5-g][1]benzopyran-8-one)

3D PDB for NP0053289 (6-(1,3-Benzodioxol-5-yl)-7,9-dimethoxy-8H-1,3-dioxolo[4,5-g][1]benzopyran-8-one)

SMILES for NP0053289 (6-(1,3-Benzodioxol-5-yl)-7,9-dimethoxy-8H-1,3-dioxolo[4,5-g][1]benzopyran-8-one)

INCHI for NP0053289 (6-(1,3-Benzodioxol-5-yl)-7,9-dimethoxy-8H-1,3-dioxolo[4,5-g][1]benzopyran-8-one)

Structure for NP0053289 (6-(1,3-Benzodioxol-5-yl)-7,9-dimethoxy-8H-1,3-dioxolo[4,5-g][1]benzopyran-8-one)

3D Structure for NP0053289 (6-(1,3-Benzodioxol-5-yl)-7,9-dimethoxy-8H-1,3-dioxolo[4,5-g][1]benzopyran-8-one)