NP-MRD: Showing NP-Card for 5,7-Diacetoxy-3,4',8-trimethoxyflavone (NP0139736)

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Record Information

Version

2.0

Created at

2022-06-29 20:08:08 UTC

Updated at

2022-06-29 20:08:08 UTC

NP-MRD ID

NP0139736

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,7-Diacetoxy-3,4',8-trimethoxyflavone

Description

5128-43-8 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. Based on a literature review very few articles have been published on 5128-43-8.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222082D          

 31 33  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  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
  9 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
   -7.6243    0.7483   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5360    1.6512   -0.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2501    1.1615   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -0.1862    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6894   -0.6751    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962    0.1394    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100   -0.2791    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577    0.6443   -0.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133    0.3804   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9831    1.3337   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774    2.6252   -0.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325    3.0258   -2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328    1.0590   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453    2.0832   -0.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    2.8947    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7233    3.9810    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814    2.7041    1.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -0.2297   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8174   -1.2132    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -2.5094    0.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3853   -3.4472   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999   -4.8361   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676   -3.0765   -1.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -0.9003    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5642   -1.8790    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197   -3.0437    0.7087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933   -1.5207    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525   -2.5608    0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261   -2.8637    2.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826    1.5165    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559    2.0120   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4333   -0.0160   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6321    0.2427    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5759    1.2753   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7960   -0.9224    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482   -1.7424    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074    2.5005   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.7620   -2.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    4.1283   -1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426    4.5632   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6914    3.4855   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7768    4.6882    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930   -0.4273   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -5.4893   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592   -5.1860    0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619   -4.9705   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128   -3.6075    2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070   -1.9493    2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261   -3.3437    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    2.2005    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3862    3.0688   -0.0158 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  2  0
  6 30  1  0
 30 31  2  0
  6  7  1  0
  7 27  2  0
 27 28  1  0
 28 29  1  0
 27 25  1  0
 25 26  2  0
 25 24  1  0
 24  9  2  0
  9  8  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 31  3  1  0
  8  7  1  0
 19 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
 30 50  1  0
 31 51  1  0
 29 47  1  0
 29 48  1  0
 29 49  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
M  END


  Mrv1652306292222082D          

 31 33  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  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
  9 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139736

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1=C(OC)C(=O)C2=C(O1)C(OC)=C(OC(C)=O)C=C2OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O9/c1-11(23)29-15-10-16(30-12(2)24)20(27-4)21-17(15)18(25)22(28-5)19(31-21)13-6-8-14(26-3)9-7-13/h6-10H,1-5H3

> <INCHI_KEY>
PKVJLPXCFDHGEY-UHFFFAOYSA-N

> <FORMULA>
C22H20O9

> <MOLECULAR_WEIGHT>
428.393

> <EXACT_MASS>
428.110732224

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
43.5522542512972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(acetyloxy)-3,8-dimethoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl acetate

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
1.7325675573333335

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.417480566485106

> <JCHEM_POLAR_SURFACE_AREA>
106.59000000000003

> <JCHEM_REFRACTIVITY>
108.88100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(acetyloxy)-3,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   28                                                  
CONECT    8    7    9   26                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   24                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14    9                                                       
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23                                                       
CONECT   23   22                                                            
CONECT   24   13   25                                                       
CONECT   25   24                                                            
CONECT   26    8   27                                                       
CONECT   27   26                                                            
CONECT   28    7   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₀O₉

Average Mass

428.3930 Da

Monoisotopic Mass

428.11073 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=C(OC)C(=O)C2=C(O1)C(OC)=C(OC(C)=O)C=C2OC(C)=O

InChI Identifier

InChI=1S/C22H20O9/c1-11(23)29-15-10-16(30-12(2)24)20(27-4)21-17(15)18(25)22(28-5)19(31-21)13-6-8-14(26-3)9-7-13/h6-10H,1-5H3

InChI Key

PKVJLPXCFDHGEY-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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

3-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
Flavone
3-methoxychromone
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Heteroaromatic compound
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Ether
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
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

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

28424316

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13916287

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 5,7-Diacetoxy-3,4',8-trimethoxyflavone (NP0139736)

MOL for NP0139736 (5,7-Diacetoxy-3,4',8-trimethoxyflavone)

3D MOL for NP0139736 (5,7-Diacetoxy-3,4',8-trimethoxyflavone)

3D SDF for NP0139736 (5,7-Diacetoxy-3,4',8-trimethoxyflavone)

3D-SDF for NP0139736 (5,7-Diacetoxy-3,4',8-trimethoxyflavone)

PDB for NP0139736 (5,7-Diacetoxy-3,4',8-trimethoxyflavone)

3D PDB for NP0139736 (5,7-Diacetoxy-3,4',8-trimethoxyflavone)

SMILES for NP0139736 (5,7-Diacetoxy-3,4',8-trimethoxyflavone)

INCHI for NP0139736 (5,7-Diacetoxy-3,4',8-trimethoxyflavone)

Structure for NP0139736 (5,7-Diacetoxy-3,4',8-trimethoxyflavone)

3D Structure for NP0139736 (5,7-Diacetoxy-3,4',8-trimethoxyflavone)