NP-MRD: Showing NP-Card for 3'-methoxy-4',5'-methylenedioxyflavone (NP0031198)

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Record Information

Version

2.0

Created at

2021-06-19 22:21:03 UTC

Updated at

2021-06-29 23:59:38 UTC

NP-MRD ID

NP0031198

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3'-methoxy-4',5'-methylenedioxyflavone

Provided By

JEOL Database JEOL Logo

Description

3'-methoxy-4',5'-methylenedioxyflavone is found in Primula veris L. 3'-methoxy-4',5'-methylenedioxyflavone was first documented in 2005 (Budzianowski, J., et al.). Based on a literature review very few articles have been published on 2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-4H-chromen-4-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100213D          

 34 37  0  0  0  0            999 V2000
   -0.4803   -5.1212   -1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950   -5.1832   -0.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436   -4.0242    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240   -2.7723   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722   -1.6277    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641   -0.3311   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622    0.8074    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4758    2.0697   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    3.1267   -0.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416    1.9848   -1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    3.1288   -2.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324    3.0168   -3.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    1.7683   -4.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332    0.6284   -3.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    0.7390   -2.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743   -0.4151   -1.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -1.7524    1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704   -2.9941    2.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252   -4.0972    1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999   -5.2137    2.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -4.6872    3.5786 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7067   -3.2770    3.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -6.1251   -2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435   -4.8239   -2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073   -4.4522   -2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925   -2.6535   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108    0.8680    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    4.1008   -2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    3.9030   -4.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670    1.6837   -5.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980   -0.3413   -3.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417   -0.9114    2.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -5.2275    3.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539   -4.8580    4.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 10  2  0  0  0  0
  6  5  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 11  2  0  0  0  0
 19  3  2  0  0  0  0
 11 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 13 12  1  0  0  0  0
  8  9  2  0  0  0  0
 15 14  1  0  0  0  0
  3  2  1  0  0  0  0
 14 13  2  0  0  0  0
  2  1  1  0  0  0  0
 19 18  1  0  0  0  0
 15 16  1  0  0  0  0
 10  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  2  0  0  0  0
  6 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 20  1  0  0  0  0
 20 19  1  0  0  0  0
 13 30  1  0  0  0  0
 12 29  1  0  0  0  0
 11 28  1  0  0  0  0
 14 31  1  0  0  0  0
  7 27  1  0  0  0  0
 17 32  1  0  0  0  0
  4 26  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END

     RDKit          3D

 34 37  0  0  0  0  0  0  0  0999 V2000
   -0.4803   -5.1212   -1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950   -5.1832   -0.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436   -4.0242    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240   -2.7723   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722   -1.6277    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641   -0.3311   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622    0.8074    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4758    2.0697   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    3.1267   -0.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416    1.9848   -1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    3.1288   -2.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324    3.0168   -3.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    1.7683   -4.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332    0.6284   -3.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    0.7390   -2.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743   -0.4151   -1.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -1.7524    1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704   -2.9941    2.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252   -4.0972    1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999   -5.2137    2.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -4.6872    3.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067   -3.2770    3.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -6.1251   -2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435   -4.8239   -2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073   -4.4522   -2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925   -2.6535   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108    0.8680    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    4.1008   -2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    3.9030   -4.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670    1.6837   -5.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980   -0.3413   -3.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417   -0.9114    2.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -5.2275    3.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539   -4.8580    4.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 10  2  0
  6  5  1  0
  5 17  1  0
 17 18  2  0
 12 11  2  0
 19  3  2  0
 11 10  1  0
  3  4  1  0
  4  5  2  0
 13 12  1  0
  8  9  2  0
 15 14  1  0
  3  2  1  0
 14 13  2  0
  2  1  1  0
 19 18  1  0
 15 16  1  0
 10  8  1  0
  8  7  1  0
  7  6  2  0
  6 16  1  0
 18 22  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 13 30  1  0
 12 29  1  0
 11 28  1  0
 14 31  1  0
  7 27  1  0
 17 32  1  0
  4 26  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 21 33  1  0
 21 34  1  0
M  END


  Mrv1652306202100213D          

 34 37  0  0  0  0            999 V2000
   -0.4803   -5.1212   -1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950   -5.1832   -0.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436   -4.0242    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240   -2.7723   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722   -1.6277    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641   -0.3311   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622    0.8074    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4758    2.0697   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    3.1267   -0.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416    1.9848   -1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    3.1288   -2.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324    3.0168   -3.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    1.7683   -4.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332    0.6284   -3.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    0.7390   -2.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743   -0.4151   -1.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -1.7524    1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704   -2.9941    2.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252   -4.0972    1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999   -5.2137    2.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -4.6872    3.5786 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7067   -3.2770    3.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -6.1251   -2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435   -4.8239   -2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073   -4.4522   -2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925   -2.6535   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108    0.8680    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    4.1008   -2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    3.9030   -4.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670    1.6837   -5.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980   -0.3413   -3.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417   -0.9114    2.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -5.2275    3.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539   -4.8580    4.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 10  2  0  0  0  0
  6  5  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 11  2  0  0  0  0
 19  3  2  0  0  0  0
 11 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 13 12  1  0  0  0  0
  8  9  2  0  0  0  0
 15 14  1  0  0  0  0
  3  2  1  0  0  0  0
 14 13  2  0  0  0  0
  2  1  1  0  0  0  0
 19 18  1  0  0  0  0
 15 16  1  0  0  0  0
 10  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  2  0  0  0  0
  6 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 20  1  0  0  0  0
 20 19  1  0  0  0  0
 13 30  1  0  0  0  0
 12 29  1  0  0  0  0
 11 28  1  0  0  0  0
 14 31  1  0  0  0  0
  7 27  1  0  0  0  0
 17 32  1  0  0  0  0
  4 26  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031198

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C2=C(C([H])=C1[H])C(=O)C([H])=C(O2)C1=C([H])C(OC([H])([H])[H])=C2OC([H])([H])OC2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H12O5/c1-19-15-6-10(7-16-17(15)21-9-20-16)14-8-12(18)11-4-2-3-5-13(11)22-14/h2-8H,9H2,1H3

> <INCHI_KEY>
XYMIWTLARLBFMJ-UHFFFAOYSA-N

> <FORMULA>
C17H12O5

> <MOLECULAR_WEIGHT>
296.278

> <EXACT_MASS>
296.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
30.563254955847505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.432947300666666

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.499179184980687

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4826773416371894

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
79.20130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(7-methoxy-2H-1,3-benzodioxol-5-yl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 34 37  0  0  0  0  0  0  0  0999 V2000
   -0.4803   -5.1212   -1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950   -5.1832   -0.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436   -4.0242    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240   -2.7723   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722   -1.6277    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641   -0.3311   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622    0.8074    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4758    2.0697   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    3.1267   -0.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416    1.9848   -1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    3.1288   -2.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324    3.0168   -3.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    1.7683   -4.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332    0.6284   -3.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    0.7390   -2.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743   -0.4151   -1.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -1.7524    1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704   -2.9941    2.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252   -4.0972    1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999   -5.2137    2.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -4.6872    3.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067   -3.2770    3.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -6.1251   -2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435   -4.8239   -2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073   -4.4522   -2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925   -2.6535   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108    0.8680    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    4.1008   -2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    3.9030   -4.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670    1.6837   -5.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980   -0.3413   -3.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417   -0.9114    2.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -5.2275    3.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539   -4.8580    4.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 10  2  0
  6  5  1  0
  5 17  1  0
 17 18  2  0
 12 11  2  0
 19  3  2  0
 11 10  1  0
  3  4  1  0
  4  5  2  0
 13 12  1  0
  8  9  2  0
 15 14  1  0
  3  2  1  0
 14 13  2  0
  2  1  1  0
 19 18  1  0
 15 16  1  0
 10  8  1  0
  8  7  1  0
  7  6  2  0
  6 16  1  0
 18 22  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 13 30  1  0
 12 29  1  0
 11 28  1  0
 14 31  1  0
  7 27  1  0
 17 32  1  0
  4 26  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 21 33  1  0
 21 34  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.480  -5.121  -1.912  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.295  -5.183  -0.504  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.044  -4.024   0.131  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.224  -2.772  -0.472  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.572  -1.628   0.290  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.764  -0.331  -0.390  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.262   0.807   0.111  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.476   2.070  -0.616  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.033   3.127  -0.187  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.242   1.985  -1.867  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.502   3.129  -2.627  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.232   3.017  -3.811  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.697   1.768  -4.230  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.433   0.628  -3.467  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.704   0.739  -2.284  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.474  -0.415  -1.578  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.753  -1.752   1.676  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.570  -2.994   2.247  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.225  -4.097   1.501  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.100  -5.214   2.275  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.406  -4.687   3.579  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.707  -3.277   3.571  0.00  0.00           O+0
HETATM   23  H   UNK     0      -0.743  -6.125  -2.260  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.444  -4.824  -2.419  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.307  -4.452  -2.172  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.093  -2.654  -1.544  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.311   0.868   1.027  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.140   4.101  -2.299  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.439   3.903  -4.407  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.267   1.684  -5.153  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.798  -0.341  -3.796  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.042  -0.911   2.298  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.270  -5.228   3.982  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.454  -4.858   4.237  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    3    1                                                       
CONECT    3   19    4    2                                                  
CONECT    4    3    5   26                                                  
CONECT    5    6   17    4                                                  
CONECT    6    5    7   16                                                  
CONECT    7    8    6   27                                                  
CONECT    8    9   10    7                                                  
CONECT    9    8                                                            
CONECT   10   15   11    8                                                  
CONECT   11   12   10   28                                                  
CONECT   12   11   13   29                                                  
CONECT   13   12   14   30                                                  
CONECT   14   15   13   31                                                  
CONECT   15   10   14   16                                                  
CONECT   16   15    6                                                       
CONECT   17    5   18   32                                                  
CONECT   18   17   19   22                                                  
CONECT   19    3   18   20                                                  
CONECT   20   21   19                                                       
CONECT   21   22   20   33   34                                             
CONECT   22   18   21                                                       
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    4                                                            
CONECT   27    7                                                            
CONECT   28   11                                                            
CONECT   29   12                                                            
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32   17                                                            
CONECT   33   21                                                            
CONECT   34   21                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

RDKit          3D

34 37  0  0  0  0  0  0  0  0999 V2000
   -0.4803   -5.1212   -1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950   -5.1832   -0.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436   -4.0242    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240   -2.7723   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722   -1.6277    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641   -0.3311   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622    0.8074    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4758    2.0697   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    3.1267   -0.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416    1.9848   -1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    3.1288   -2.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324    3.0168   -3.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    1.7683   -4.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332    0.6284   -3.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    0.7390   -2.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743   -0.4151   -1.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -1.7524    1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704   -2.9941    2.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252   -4.0972    1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999   -5.2137    2.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -4.6872    3.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067   -3.2770    3.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -6.1251   -2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435   -4.8239   -2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073   -4.4522   -2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925   -2.6535   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108    0.8680    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    4.1008   -2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    3.9030   -4.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670    1.6837   -5.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980   -0.3413   -3.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417   -0.9114    2.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -5.2275    3.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539   -4.8580    4.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 10  2  0
  6  5  1  0
  5 17  1  0
 17 18  2  0
 12 11  2  0
 19  3  2  0
 11 10  1  0
  3  4  1  0
  4  5  2  0
 13 12  1  0
  8  9  2  0
 15 14  1  0
  3  2  1  0
 14 13  2  0
  2  1  1  0
 19 18  1  0
 15 16  1  0
 10  8  1  0
  8  7  1  0
  7  6  2  0
  6 16  1  0
 18 22  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 13 30  1  0
 12 29  1  0
 11 28  1  0
 14 31  1  0
  7 27  1  0
 17 32  1  0
  4 26  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 21 33  1  0
 21 34  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₇H₁₂O₅

Average Mass

296.2780 Da

Monoisotopic Mass

296.06847 Da

IUPAC Name

2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-4H-chromen-4-one

Traditional Name

2-(7-methoxy-2H-1,3-benzodioxol-5-yl)chromen-4-one

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C2=C(C([H])=C1[H])C(=O)C([H])=C(O2)C1=C([H])C(OC([H])([H])[H])=C2OC([H])([H])OC2=C1[H]

InChI Identifier

InChI=1S/C17H12O5/c1-19-15-6-10(7-16-17(15)21-9-20-16)14-8-12(18)11-4-2-3-5-13(11)22-14/h2-8H,9H2,1H3

InChI Key

XYMIWTLARLBFMJ-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Primula veris	JEOL database	Budzianowski, J., et al, Phytochemistry 66, 1033 (2005)

Chemical Taxonomy

Description

This compound 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
Flavone
Chromone
Benzopyran
1-benzopyran
Benzodioxole
Anisole
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.69	ALOGPS
logP	2.43	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	15.5	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	53.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	79.2 m³·mol⁻¹	ChemAxon
Polarizability	30.56 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

C00035491

Chemspider ID

67171359

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86059964

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Budzianowski, J., et al. (2005). Budzianowski, J., et al, Phytochemistry 66, 1033 (2005) . Phytochem..

Showing NP-Card for 3'-methoxy-4',5'-methylenedioxyflavone (NP0031198)

MOL for NP0031198 (3'-methoxy-4',5'-methylenedioxyflavone)

3D MOL for NP0031198 (3'-methoxy-4',5'-methylenedioxyflavone)

3D SDF for NP0031198 (3'-methoxy-4',5'-methylenedioxyflavone)

3D-SDF for NP0031198 (3'-methoxy-4',5'-methylenedioxyflavone)

PDB for NP0031198 (3'-methoxy-4',5'-methylenedioxyflavone)

3D PDB for NP0031198 (3'-methoxy-4',5'-methylenedioxyflavone)

SMILES for NP0031198 (3'-methoxy-4',5'-methylenedioxyflavone)

INCHI for NP0031198 (3'-methoxy-4',5'-methylenedioxyflavone)

Structure for NP0031198 (3'-methoxy-4',5'-methylenedioxyflavone)

3D Structure for NP0031198 (3'-methoxy-4',5'-methylenedioxyflavone)