NP-MRD: Showing NP-Card for 5,3'-Dihydroxy-3,7,4'-trimethoxyflavone (NP0043773)

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Record Information

Version

2.0

Created at

2021-06-22 17:14:12 UTC

Updated at

2021-06-22 17:14:12 UTC

NP-MRD ID

NP0043773

Secondary Accession Numbers

NP0044787

Natural Product Identification

Common Name

5,3'-Dihydroxy-3,7,4'-trimethoxyflavone

Description

3',5-Dihydroxy-3,4',7-trimethoxyflavone, also known as 3,7,4'-O-trimethylquercetin, belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, 3',5-dihydroxy-3,4',7-trimethoxyflavone is considered to be a flavonoid. 3',5-Dihydroxy-3,4',7-trimethoxyflavone is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. 5,3'-Dihydroxy-3,7,4'-trimethoxyflavone is found in Alnus alnobetula, Apuleia leiocarpa, Blumea balsamifera, Callicarpa nudiflora, Croton schiedeanus, Dendrobium densiflorum, Dodonaea viscosa, Entada phaseoloides, Ericameria laricifolia, Erythranthe lewisii, Gahnia sieberiana, Heliotropium chenopodiaceum, Heliotropium filifolium, Hymenothrix glandulopubescens, Larrea tridentata, Amomum koenigii, Miliusa horsfieldii, Plumeria rubra, Siegesbeckia jorullensis, Siegesbeckia orientalis and Solanum pubescens. 5,3'-Dihydroxy-3,7,4'-trimethoxyflavone was first documented in 2010 (PMID: 20356063). Based on a literature review very few articles have been published on 3',5-dihydroxy-3,4',7-trimethoxyflavone.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306222119142D          

 25 27  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   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
    0.0000   -2.4750    0.0000 O   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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    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
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  8 10  1  0  0  0  0
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 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END

NP0043773
     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
   -5.9571    2.2750    2.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588    2.3370    2.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8494    1.4103    1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5490    0.4155    0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8674   -0.5104    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5331   -1.5258   -0.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849   -0.4287   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633   -1.3295   -0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654   -2.2676   -1.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -1.2382   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -2.2153   -1.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234   -3.4525   -0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -0.2387   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2440   -4.1281   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0285    1.7802    1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5213    1.2452    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993   -1.7385   -2.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965   -1.3392   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242    2.2584    1.8827 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
  5  7  2  0
  7  8  1  0
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  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
 12 31  1  0
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 15 34  1  0
 16 35  1  0
 19 36  1  0
 19 37  1  0
 19 38  1  0
 21 39  1  0
 22 40  1  0
 25 41  1  0
M  END


  Mrv1652306222119142D          

 25 27  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   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
    0.0000   -2.4750    0.0000 O   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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    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
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  7  8  1  0  0  0  0
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  3  9  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 12 20  1  0  0  0  0
 11 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0043773

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3

> <INCHI_KEY>
KPCRYSMUMBNTCK-UHFFFAOYSA-N

> <FORMULA>
C18H16O7

> <MOLECULAR_WEIGHT>
344.319

> <EXACT_MASS>
344.089602855

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
34.6225759122884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.5609149653333327

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.477910231764938

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.153852401451223

> <JCHEM_PKA_STRONGEST_BASIC>
-4.402231595927439

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
90.57799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ayanin

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043773
     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
   -5.9571    2.2750    2.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588    2.3370    2.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8494    1.4103    1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5490    0.4155    0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8674   -0.5104    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5331   -1.5258   -0.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849   -0.4287   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633   -1.3295   -0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654   -2.2676   -1.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -1.2382   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -2.2153   -1.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234   -3.4525   -0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2829    0.8481    0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.0806    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4618    0.4469   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8308    0.6693   -0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4318    1.5545    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450   -0.4401   -1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417   -1.0990   -2.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515   -0.6614   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565    0.6230    0.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4808    1.4679    1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2839    1.2463    2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6323    0.3853    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5164   -1.6869   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0913   -3.2472   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    1.3324    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285    1.7802    1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0260    1.5811    1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4017    2.5828    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5213    1.2452    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993   -1.7385   -2.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965   -1.3392   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242    2.2584    1.8827 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  2  0
 13 23  1  0
 23 24  1  0
 24 25  2  0
 25  3  1  0
 24  7  1  0
 22 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 15 34  1  0
 16 35  1  0
 19 36  1  0
 19 37  1  0
 19 38  1  0
 21 39  1  0
 22 40  1  0
 25 41  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   24                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    3                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   12                                                       
CONECT   21   11   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21    7   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    NP0043773
HETATM    1  C1  UNL     1      -5.957   2.275   2.367  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.559   2.337   2.249  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.849   1.410   1.484  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.549   0.415   0.835  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.867  -0.510   0.073  1.00  0.00           C  
HETATM    6  O2  UNL     1      -4.533  -1.526  -0.597  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.485  -0.429  -0.030  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.763  -1.329  -0.775  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.365  -2.268  -1.394  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.359  -1.238  -0.872  1.00  0.00           C  
HETATM   11  O4  UNL     1       0.258  -2.215  -1.652  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.623  -3.453  -0.994  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.280  -0.239  -0.215  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.724  -0.057  -0.252  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.283   0.848   0.671  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.637   1.081   0.648  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.462   0.447  -0.261  1.00  0.00           C  
HETATM   18  O5  UNL     1       5.831   0.669  -0.297  1.00  0.00           O  
HETATM   19  C14 UNL     1       6.432   1.555   0.596  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.945  -0.440  -1.175  1.00  0.00           C  
HETATM   21  O6  UNL     1       4.742  -1.099  -2.107  1.00  0.00           O  
HETATM   22  C16 UNL     1       2.552  -0.661  -1.131  1.00  0.00           C  
HETATM   23  O7  UNL     1      -0.456   0.623   0.505  1.00  0.00           O  
HETATM   24  C17 UNL     1      -1.752   0.552   0.605  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.481   1.468   1.366  1.00  0.00           C  
HETATM   26  H1  UNL     1      -6.284   1.246   2.665  1.00  0.00           H  
HETATM   27  H2  UNL     1      -6.416   2.462   1.368  1.00  0.00           H  
HETATM   28  H3  UNL     1      -6.310   3.021   3.132  1.00  0.00           H  
HETATM   29  H4  UNL     1      -5.632   0.385   0.941  1.00  0.00           H  
HETATM   30  H5  UNL     1      -5.516  -1.687  -0.596  1.00  0.00           H  
HETATM   31  H6  UNL     1      -0.244  -4.128  -0.903  1.00  0.00           H  
HETATM   32  H7  UNL     1       1.355  -3.971  -1.664  1.00  0.00           H  
HETATM   33  H8  UNL     1       1.091  -3.247  -0.025  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.616   1.332   1.375  1.00  0.00           H  
HETATM   35  H10 UNL     1       4.029   1.780   1.369  1.00  0.00           H  
HETATM   36  H11 UNL     1       6.026   1.581   1.607  1.00  0.00           H  
HETATM   37  H12 UNL     1       6.402   2.583   0.174  1.00  0.00           H  
HETATM   38  H13 UNL     1       7.521   1.245   0.644  1.00  0.00           H  
HETATM   39  H14 UNL     1       4.299  -1.738  -2.754  1.00  0.00           H  
HETATM   40  H15 UNL     1       2.197  -1.339  -1.884  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.924   2.258   1.883  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   29
CONECT    5    6    7    7
CONECT    6   30
CONECT    7    8   24
CONECT    8    9    9   10
CONECT   10   11   13   13
CONECT   11   12
CONECT   12   31   32   33
CONECT   13   14   23
CONECT   14   15   15   22
CONECT   15   16   34
CONECT   16   17   17   35
CONECT   17   18   20
CONECT   18   19
CONECT   19   36   37   38
CONECT   20   21   22   22
CONECT   21   39
CONECT   22   40
CONECT   23   24
CONECT   24   25   25
CONECT   25   41
END

NP0043773
     RDKit          3D

41 43  0  0  0  0  0  0  0  0999 V2000
   -5.9571    2.2750    2.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588    2.3370    2.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8494    1.4103    1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5490    0.4155    0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8674   -0.5104    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5331   -1.5258   -0.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849   -0.4287   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633   -1.3295   -0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654   -2.2676   -1.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -1.2382   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -2.2153   -1.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234   -3.4525   -0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -0.2387   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238   -0.0565   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829    0.8481    0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.0806    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4618    0.4469   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8308    0.6693   -0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4318    1.5545    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450   -0.4401   -1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417   -1.0990   -2.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515   -0.6614   -1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565    0.6230    0.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516    0.5515    0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808    1.4679    1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2839    1.2463    2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4164    2.4624    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3104    3.0212    3.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6323    0.3853    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5164   -1.6869   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -4.1281   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545   -3.9714   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913   -3.2472   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    1.3324    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285    1.7802    1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0260    1.5811    1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4017    2.5828    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5213    1.2452    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993   -1.7385   -2.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965   -1.3392   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242    2.2584    1.8827 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  2  0
 13 23  1  0
 23 24  1  0
 24 25  2  0
 25  3  1  0
 24  7  1  0
 22 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 15 34  1  0
 16 35  1  0
 19 36  1  0
 19 37  1  0
 19 38  1  0
 21 39  1  0
 22 40  1  0
 25 41  1  0
M  END

View in JSmol

Synonyms

Value	Source
3,7,4'-O-Trimethylquercetin	ChEBI
3,7,4'-Tri-O-methylquercetin	ChEBI
5,3'-Dihydroxy-3,7,4'-trimethoxyflavone	MeSH
3',5-Dihydroxy-3,4',7-trimethoxyflavone	KEGG

Chemical Formula

C₁₈H₁₆O₇

Average Mass

344.3190 Da

Monoisotopic Mass

344.08960 Da

IUPAC Name

5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4H-chromen-4-one

Traditional Name

ayanin

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3

InChI Key

KPCRYSMUMBNTCK-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Acetone-d6, 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, 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
Aframomum giganteum	KNApSAcK Database	22123792
Alnus viridis	LOTUS Database	35616633
Amomum koenigii	KNApSAcK Database	22123792
Apuleia leiocarpa	LOTUS Database	35616633
Bahia glandulosa	KNApSAcK Database	22123792
Blumea balsamifera	LOTUS Database	35616633
Callicarpa nudiflora	LOTUS Database	35616633
Croton schiedeanus	LOTUS Database	35616633
Dendrobium densiflorum	LOTUS Database	35616633
Dendrobium densiflorum Lindl.ex.Wall.	KNApSAcK Database	22123792
Distemonanthus benthamianus	KNApSAcK Database	22123792
Dodonaea viscosa	LOTUS Database	35616633
Encelia spp.	KNApSAcK Database	22123792
Entada phaseoloides	LOTUS Database	35616633
Ericameria laricifolia	LOTUS Database	35616633
Eriodictyon trichocalyx	KNApSAcK Database	22123792
Erythranthe lewisii	LOTUS Database	35616633
Escallonia spp.	KNApSAcK Database	22123792
Eucryphia lucida	KNApSAcK Database	22123792
Eucryphia milliganii	KNApSAcK Database	22123792
Eupatorium triplinerve	KNApSAcK Database	22123792
Gahnia sieberiana	LOTUS Database	35616633
Grindelia squarrosa	KNApSAcK Database	22123792
Gutierrezia alamanii	KNApSAcK Database	22123792
Haplopappus chrysanthemifolius	KNApSAcK Database	22123792
Haplopappus hirtellus	KNApSAcK Database	22123792
Heliotropium chenopodiaceum	LOTUS Database	35616633
Heliotropium chenopodiaceum var. ericoideum	KNApSAcK Database	22123792
Heliotropium filifolium	Plant	KNApSAcK
Heliotropium pycnophyllum	KNApSAcK Database	22123792
Heterotheca inuloides	KNApSAcK Database	22123792
Hymenothrix glandulopubescens	LOTUS Database	35616633
Hyptis brevipes	KNApSAcK Database	22123792
Isocoma spp.	KNApSAcK Database	22123792
Kaempferia parviflora	KNApSAcK Database	22123792
Lantana camara	KNApSAcK Database	22123792
Larrea tridentata	LOTUS Database	35616633
Meistera koenigii	Linigton's dataset	Hui Dong, Yu-Lin Gou, Shu-Geng Cao, Shao-Xing Chen, Keng-Yeow Sim, Swee-Hock Goh, R. Manjunatha K...
Melicope semecarpifolia	KNApSAcK Database	22123792
Miliusa horsfieldii	LOTUS Database	35616633
Ozothamnus scutellifolius	KNApSAcK Database	22123792
Petunia surfinia	KNApSAcK Database	22123792
Plumeria rubra	LOTUS Database	35616633
Pterocaulon virgatum	KNApSAcK Database	22123792
Rhododendron mucronatum	KNApSAcK Database	22123792
Salvia glutinosa	KNApSAcK Database	22123792
Siegesbeckia jorullensis	-	KNApSAcK
Sigesbeckia orientalis	-	KNApSAcK
Solanum pubescens	LOTUS Database	35616633
Stevia subpubescens	KNApSAcK Database	22123792
Taxus chinensis	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dihydroxyflavone (CHEBI:27825 )
trimethoxyflavone (CHEBI:27825 )
flavonols (C04444 )
Flavones and Flavonols (LMPK12112762 )
a flavonol derivative (CPD-10510 )

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	2.98	ALOGPS
logP	2.56	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.15	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	90.58 m³·mol⁻¹	ChemAxon
Polarizability	34.62 Å³	ChemAxon
Number of Rings	3	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

C00004647

Chemspider ID

4444274

KEGG Compound ID

C04444

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280682

PDB ID

Not Available

ChEBI ID

27825

Good Scents ID

Not Available

References

General References

Lewin G, Maciuk A, Thoret S, Aubert G, Dubois J, Cresteil T: Semisynthesis of natural flavones inhibiting tubulin polymerization, from hesperidin. J Nat Prod. 2010 Apr 23;73(4):702-6. doi: 10.1021/np100065v. [PubMed:20356063 ]
Hui Dong, Yu-Lin Gou, Shu-Geng Cao, Shao-Xing Chen, Keng-Yeow Sim, Swee-Hock Goh, R. Manjunatha Kini (1999). Hui Dong, Yu-Lin Gou, Shu-Geng Cao, Shao-Xing Chen, Keng-Yeow Sim, Swee-Hock Goh, R. Manjunatha Kini. Eicosenones and methylated flavonols from Amomumkoenigii. Phytochemistry Volume 50, Issue 5, 10 March 1999, Pages 899-902 DOI: 10.1016/S0031-9422(98)00622-0. Phytochemistry.

Showing NP-Card for 5,3'-Dihydroxy-3,7,4'-trimethoxyflavone (NP0043773)

MOL for NP0043773 (5,3'-Dihydroxy-3,7,4'-trimethoxyflavone)

3D MOL for NP0043773 (5,3'-Dihydroxy-3,7,4'-trimethoxyflavone)

3D SDF for NP0043773 (5,3'-Dihydroxy-3,7,4'-trimethoxyflavone)

3D-SDF for NP0043773 (5,3'-Dihydroxy-3,7,4'-trimethoxyflavone)

PDB for NP0043773 (5,3'-Dihydroxy-3,7,4'-trimethoxyflavone)

3D PDB for NP0043773 (5,3'-Dihydroxy-3,7,4'-trimethoxyflavone)

SMILES for NP0043773 (5,3'-Dihydroxy-3,7,4'-trimethoxyflavone)

INCHI for NP0043773 (5,3'-Dihydroxy-3,7,4'-trimethoxyflavone)

Structure for NP0043773 (5,3'-Dihydroxy-3,7,4'-trimethoxyflavone)

3D Structure for NP0043773 (5,3'-Dihydroxy-3,7,4'-trimethoxyflavone)