NP-MRD: Showing NP-Card for 2-(1,3-Benzodioxol-5-yl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one (NP0052396)

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Record Information

Version

2.0

Created at

2022-04-27 23:27:33 UTC

Updated at

2022-04-27 23:27:33 UTC

NP-MRD ID

NP0052396

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(1,3-Benzodioxol-5-yl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one

Description

Linderoflavone b belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Thus, linderoflavone b is considered to be a flavonoid lipid molecule. 2-(1,3-Benzodioxol-5-yl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one is found in Ageratina conyzoides, Ageratum conyzoides , Ageratum corymbosum, Ageratum houstonianum, Ageratum tomentosum, Citrus reticulata, Conoclinium dissectum, Eupatorium leucolepis, Eupatorium leucolepsis, Lindera lucida and Ozothamnus lycopodioides. Linderoflavone b is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1533004191520332D          

 28 31  0  0  0  0            999 V2000
    4.7812    8.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    8.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    3.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    4.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 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  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 20 28  1  0  0  0  0
M  END

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   -4.1921   -2.3341   -1.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277   -2.2096   -0.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385   -1.1864   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550    0.0427    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7206    0.2111    0.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4354    0.6625   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870    1.0742    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505    2.3178    0.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496    3.3677    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    0.8798    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715    1.9078    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296    3.0214    1.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746    1.6476    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    0.4395    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314    0.1893    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.0632   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937   -1.3728   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696   -0.4266   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3656    0.8281    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0031    1.1205    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5343    1.5536    0.4682 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6226    0.8871   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -0.4472   -0.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174   -0.5112   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754   -0.3284    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787   -1.3430   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907   -2.5842   -0.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028   -3.5911    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2934   -2.3941   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7169   -3.2600   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058   -1.4399   -2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2021   -0.1342   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7838    0.8522   -1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0048    1.5772   -0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531    3.3402   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    3.2983   -0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864    4.3399    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523    2.4518    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7579   -1.8727   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412   -2.3459   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284    2.1020    0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5623    1.0235    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6816    1.2519   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050   -3.7254    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174   -3.2728    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732   -4.5449    0.0985 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
  4  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 23  1  0
 23 22  1  0
 22 21  1  0
 21 19  1  0
 19 20  2  0
 26  3  1  0
 20 15  1  0
 25 10  1  0
 19 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  6 33  1  0
  6 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 13 38  1  0
 28 44  1  0
 28 45  1  0
 28 46  1  0
 16 39  1  0
 17 40  1  0
 22 42  1  0
 22 43  1  0
 20 41  1  0
M  END

  Mrv1533004191520332D          

 28 31  0  0  0  0            999 V2000
    4.7812    8.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    8.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    3.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    4.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 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  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0052396

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C(OC)=C2C(=O)C=C(OC2=C1OC)C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O8/c1-22-16-15-11(21)8-13(10-5-6-12-14(7-10)27-9-26-12)28-17(15)19(24-3)20(25-4)18(16)23-2/h5-8H,9H2,1-4H3

> <INCHI_KEY>
LKUJKDQDJLCGCT-UHFFFAOYSA-N

> <FORMULA>
C20H18O8

> <MOLECULAR_WEIGHT>
386.356

> <EXACT_MASS>
386.10016754

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.179503869682975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2H-1,3-benzodioxol-5-yl)-5,6,7,8-tetramethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
1.959933503666667

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.084312161955872

> <JCHEM_PKA_STRONGEST_BASIC>
-4.191740220858454

> <JCHEM_POLAR_SURFACE_AREA>
81.68000000000002

> <JCHEM_REFRACTIVITY>
98.59090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
linderoflavone B

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       8.925  15.933   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.259  15.163   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.259  13.623   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.592  12.853   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.926  13.623   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.926  15.163   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.592  11.313   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.926  10.543   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.926   9.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.259  10.543   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.259   9.003   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.592   8.233   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.591  10.543   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.925  11.313   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.925  12.853   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.591  13.623   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.591  15.163   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.590   6.693   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.126   6.217   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.220   7.463   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.126   8.709   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.590   8.233   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.924   9.003   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16    3   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   14   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23   28                                                  
CONECT   28   27   20                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈O₈

Average Mass

386.3560 Da

Monoisotopic Mass

386.10017 Da

IUPAC Name

2-(2H-1,3-benzodioxol-5-yl)-5,6,7,8-tetramethoxy-4H-chromen-4-one

Traditional Name

linderoflavone B

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C(OC)=C2C(=O)C=C(OC2=C1OC)C1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C20H18O8/c1-22-16-15-11(21)8-13(10-5-6-12-14(7-10)27-9-26-12)28-17(15)19(24-3)20(25-4)18(16)23-2/h5-8H,9H2,1-4H3

InChI Key

LKUJKDQDJLCGCT-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
Ageratina conyzoides	Plant	KNApSAcK
Ageratum conyzoides	Plant	KNApSAcK
Ageratum corymbosum	LOTUS Database	35616633
Ageratum houstonianum	LOTUS Database	35616633
Ageratum tomentosum	Plant	KNApSAcK
Citrus reticulata	LOTUS Database	35616633
Conoclinium dissectum	LOTUS Database	35616633
Eupatorium leucolepis	LOTUS Database	35616633
Eupatorium leucolepsis	Plant	KNApSAcK
Lindera lucida	Plant	KNApSAcK
Ozothamnus lycopodioides	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

8-O-methylated flavonoids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111481 )

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	2.63	ALOGPS
logP	1.96	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	15.08	ChemAxon
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	5	ChemAxon
Refractivity	98.59 m³·mol⁻¹	ChemAxon
Polarizability	39.18 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

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

97151

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2-(1,3-Benzodioxol-5-yl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one (NP0052396)

MOL for NP0052396 (2-(1,3-Benzodioxol-5-yl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one)

3D MOL for NP0052396 (2-(1,3-Benzodioxol-5-yl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one)

3D SDF for NP0052396 (2-(1,3-Benzodioxol-5-yl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one)

3D-SDF for NP0052396 (2-(1,3-Benzodioxol-5-yl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one)

PDB for NP0052396 (2-(1,3-Benzodioxol-5-yl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one)

3D PDB for NP0052396 (2-(1,3-Benzodioxol-5-yl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one)

SMILES for NP0052396 (2-(1,3-Benzodioxol-5-yl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one)

INCHI for NP0052396 (2-(1,3-Benzodioxol-5-yl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one)

Structure for NP0052396 (2-(1,3-Benzodioxol-5-yl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one)

3D Structure for NP0052396 (2-(1,3-Benzodioxol-5-yl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one)