NP-MRD: Showing NP-Card for 3,5,7,3',4'-Pentamethoxyflavone (NP0043803)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-22 17:18:23 UTC

Updated at

2021-06-22 17:18:24 UTC

NP-MRD ID

NP0043803

Secondary Accession Numbers

NP0044792

Natural Product Identification

Common Name

3,5,7,3',4'-Pentamethoxyflavone

Description

Quercetin pentamethyl ether, also known as 3,5,7,3',4'-pentamethoxyflavone, 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, quercetin pentamethyl ether is considered to be a flavonoid. 3,5,7,3',4'-Pentamethoxyflavone is found in Aglaia odorata, Amomum koenigii and Melicope subunifoliolata. 3,5,7,3',4'-Pentamethoxyflavone was first documented in 2018 (PMID: 30643589). Based on a literature review very few articles have been published on Quercetin pentamethyl ether.

Structure

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


  Mrv1652306222119182D          

 27 29  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 O   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
    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 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
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    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
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   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
    3.5724   -1.2375    0.0000 C   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
    2.8579   -2.4750    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
  7 16  1  0  0  0  0
  6 17  1  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  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
  2 27  1  0  0  0  0
 18 27  1  0  0  0  0
M  END

NP0043803
     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   -4.1191    3.7950   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7116    2.5281   -0.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412    1.3841   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5369    0.1537   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7817   -1.0181    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -2.2662    0.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7900   -2.3435    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005   -0.9185   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -2.0381    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -3.1890    0.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996   -1.9400   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651   -3.0588    0.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123   -3.6314    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -0.6839   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -0.3512   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838   -1.2899   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324   -0.9082   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244    0.3832   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7518    0.7367   -0.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173   -0.2673   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362    1.3285   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686    2.6315    0.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    3.6243    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    0.9681   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085    0.3755   -0.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023    0.3143   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847    1.4749   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837    3.8853   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877    3.9705    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681    4.6007   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6097    0.0627   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2397   -1.8892   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1273   -3.3781    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1267   -1.7062    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   -4.6484    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -3.0865    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -3.7619    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759   -2.3333   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7658   -1.6782   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5504   -1.1355    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7504    0.0977   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966   -0.6598   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718    3.6257   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637    4.6380    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228    3.4239    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777    1.7566    0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656    2.4222   -0.3506 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
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 14 25  1  0
 25 26  1  0
 26 27  2  0
 27  3  1  0
 26  8  1  0
 24 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 27 47  1  0
M  END


  Mrv1652306222119182D          

 27 29  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 O   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
    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 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
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    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
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   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
    3.5724   -1.2375    0.0000 C   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
    2.8579   -2.4750    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
  7 16  1  0  0  0  0
  6 17  1  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  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
  2 27  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043803

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O7/c1-22-12-9-15(25-4)17-16(10-12)27-19(20(26-5)18(17)21)11-6-7-13(23-2)14(8-11)24-3/h6-10H,1-5H3

> <INCHI_KEY>
ALGDHWVALRSLBT-UHFFFAOYSA-N

> <FORMULA>
C20H20O7

> <MOLECULAR_WEIGHT>
372.373

> <EXACT_MASS>
372.120902984

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.79667128469245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.202703077333333

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.18930041475072

> <JCHEM_POLAR_SURFACE_AREA>
72.45000000000002

> <JCHEM_REFRACTIVITY>
99.54260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quercetin pentamethyl ether

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043803
     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   -4.1191    3.7950   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7116    2.5281   -0.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412    1.3841   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5369    0.1537   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7817   -1.0181    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -2.2662    0.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7900   -2.3435    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005   -0.9185   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -2.0381    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -3.1890    0.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996   -1.9400   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651   -3.0588    0.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123   -3.6314    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -0.6839   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -0.3512   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838   -1.2899   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324   -0.9082   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244    0.3832   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7518    0.7367   -0.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173   -0.2673   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362    1.3285   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686    2.6315    0.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    3.6243    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    0.9681   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085    0.3755   -0.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023    0.3143   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847    1.4749   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837    3.8853   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877    3.9705    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681    4.6007   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6097    0.0627   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2397   -1.8892   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1273   -3.3781    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1267   -1.7062    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   -4.6484    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -3.0865    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -3.7619    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759   -2.3333   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7658   -1.6782   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5504   -1.1355    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7504    0.0977   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966   -0.6598   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718    3.6257   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637    4.6380    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228    3.4239    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777    1.7566    0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656    2.4222   -0.3506 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
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 14 25  1  0
 25 26  1  0
 26 27  2  0
 27  3  1  0
 26  8  1  0
 24 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 27 47  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  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.334  -2.310   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       0.000   0.000   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      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7   17                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13    7                                                       
CONECT   17    6   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24    2   18                                                  
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    NP0043803
HETATM    1  C1  UNL     1      -4.119   3.795  -0.394  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.712   2.528  -0.262  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.941   1.384  -0.191  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.537   0.154  -0.062  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.782  -1.018   0.012  1.00  0.00           C  
HETATM    6  O2  UNL     1      -4.373  -2.266   0.143  1.00  0.00           O  
HETATM    7  C5  UNL     1      -5.790  -2.343   0.202  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.400  -0.918  -0.047  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.599  -2.038   0.022  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.097  -3.189   0.142  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.200  -1.940  -0.037  1.00  0.00           C  
HETATM   12  O4  UNL     1       0.565  -3.059   0.041  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.012  -3.631   1.266  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.312  -0.684  -0.169  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.723  -0.351  -0.252  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.684  -1.290  -0.483  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.032  -0.908  -0.498  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.424   0.383  -0.289  1.00  0.00           C  
HETATM   19  O5  UNL     1       5.752   0.737  -0.307  1.00  0.00           O  
HETATM   20  C15 UNL     1       6.717  -0.267  -0.549  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.436   1.329  -0.056  1.00  0.00           C  
HETATM   22  O6  UNL     1       3.869   2.631   0.153  1.00  0.00           O  
HETATM   23  C17 UNL     1       2.881   3.624   0.394  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.110   0.968  -0.038  1.00  0.00           C  
HETATM   25  O7  UNL     1      -0.508   0.375  -0.231  1.00  0.00           O  
HETATM   26  C19 UNL     1      -1.802   0.314  -0.177  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.585   1.475  -0.249  1.00  0.00           C  
HETATM   28  H1  UNL     1      -3.684   3.885  -1.417  1.00  0.00           H  
HETATM   29  H2  UNL     1      -3.288   3.970   0.324  1.00  0.00           H  
HETATM   30  H3  UNL     1      -4.868   4.601  -0.221  1.00  0.00           H  
HETATM   31  H4  UNL     1      -5.610   0.063  -0.014  1.00  0.00           H  
HETATM   32  H5  UNL     1      -6.240  -1.889  -0.696  1.00  0.00           H  
HETATM   33  H6  UNL     1      -6.127  -3.378   0.359  1.00  0.00           H  
HETATM   34  H7  UNL     1      -6.127  -1.706   1.071  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.396  -4.648   0.997  1.00  0.00           H  
HETATM   36  H9  UNL     1       1.852  -3.086   1.707  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.214  -3.762   1.997  1.00  0.00           H  
HETATM   38  H11 UNL     1       2.476  -2.333  -0.692  1.00  0.00           H  
HETATM   39  H12 UNL     1       4.766  -1.678  -0.683  1.00  0.00           H  
HETATM   40  H13 UNL     1       6.550  -1.135   0.145  1.00  0.00           H  
HETATM   41  H14 UNL     1       7.750   0.098  -0.297  1.00  0.00           H  
HETATM   42  H15 UNL     1       6.697  -0.660  -1.571  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.172   3.626  -0.460  1.00  0.00           H  
HETATM   44  H17 UNL     1       3.364   4.638   0.415  1.00  0.00           H  
HETATM   45  H18 UNL     1       2.323   3.424   1.344  1.00  0.00           H  
HETATM   46  H19 UNL     1       1.378   1.757   0.151  1.00  0.00           H  
HETATM   47  H20 UNL     1      -2.066   2.422  -0.351  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   31
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   32   33   34
CONECT    8    9   26
CONECT    9   10   10   11
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   35   36   37
CONECT   14   15   25
CONECT   15   16   16   24
CONECT   16   17   38
CONECT   17   18   18   39
CONECT   18   19   21
CONECT   19   20
CONECT   20   40   41   42
CONECT   21   22   24   24
CONECT   22   23
CONECT   23   43   44   45
CONECT   24   46
CONECT   25   26
CONECT   26   27   27
CONECT   27   47
END

NP0043803
     RDKit          3D

47 49  0  0  0  0  0  0  0  0999 V2000
   -4.1191    3.7950   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7116    2.5281   -0.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412    1.3841   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5369    0.1537   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7817   -1.0181    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -2.2662    0.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7900   -2.3435    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005   -0.9185   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -2.0381    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -3.1890    0.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996   -1.9400   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651   -3.0588    0.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123   -3.6314    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -0.6839   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -0.3512   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838   -1.2899   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324   -0.9082   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244    0.3832   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7518    0.7367   -0.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173   -0.2673   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362    1.3285   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686    2.6315    0.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    3.6243    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    0.9681   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085    0.3755   -0.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023    0.3143   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847    1.4749   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837    3.8853   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877    3.9705    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681    4.6007   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6097    0.0627   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2397   -1.8892   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1273   -3.3781    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1267   -1.7062    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   -4.6484    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -3.0865    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -3.7619    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759   -2.3333   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7658   -1.6782   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5504   -1.1355    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7504    0.0977   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966   -0.6598   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718    3.6257   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637    4.6380    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228    3.4239    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777    1.7566    0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656    2.4222   -0.3506 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
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 14 25  1  0
 25 26  1  0
 26 27  2  0
 27  3  1  0
 26  8  1  0
 24 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 27 47  1  0
M  END

View in JSmol

Synonyms

Value	Source
3,5,7,3',4'-Pentamethoxyflavone	HMDB

Chemical Formula

C₂₀H₂₀O₇

Average Mass

372.3730 Da

Monoisotopic Mass

372.12090 Da

IUPAC Name

2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxy-4H-chromen-4-one

Traditional Name

quercetin pentamethyl ether

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H20O7/c1-22-12-9-15(25-4)17-16(10-12)27-19(20(26-5)18(17)21)11-6-7-13(23-2)14(8-11)24-3/h6-10H,1-5H3

InChI Key

ALGDHWVALRSLBT-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, 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
Aglaia odorata	LOTUS Database	35616633
Amomum koenigii	KNApSAcK Database	22123792
Boesenbergia pandurata	KNApSAcK Database	22123792
Callicarpa formosana	KNApSAcK Database	22123792
Kaempferia parviflora	KNApSAcK Database	22123792
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 subunifoliolata	LOTUS Database	35616633
Melicope triphylla	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

3p-methoxyflavonoid-skeleton
3-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
Flavone
3-methoxychromone
Chromone
O-dimethoxybenzene
Dimethoxybenzene
Benzopyran
1-benzopyran
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Monocyclic benzene moiety
Vinylogous ester
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12112772 )

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	2.87	ALOGPS
logP	2.2	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	99.54 m³·mol⁻¹	ChemAxon
Polarizability	38.8 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0257020

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00004655

Chemspider ID

87852

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

97332

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tatsuzaki J, Ohwada T, Otani Y, Inagi R, Ishikawa T: A simple and effective preparation of quercetin pentamethyl ether from quercetin. Beilstein J Org Chem. 2018 Dec 28;14:3112-3121. doi: 10.3762/bjoc.14.291. eCollection 2018. [PubMed:30643589 ]
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 3,5,7,3',4'-Pentamethoxyflavone (NP0043803)

MOL for NP0043803 (3,5,7,3',4'-Pentamethoxyflavone)

3D MOL for NP0043803 (3,5,7,3',4'-Pentamethoxyflavone)

3D SDF for NP0043803 (3,5,7,3',4'-Pentamethoxyflavone)

3D-SDF for NP0043803 (3,5,7,3',4'-Pentamethoxyflavone)

PDB for NP0043803 (3,5,7,3',4'-Pentamethoxyflavone)

3D PDB for NP0043803 (3,5,7,3',4'-Pentamethoxyflavone)

SMILES for NP0043803 (3,5,7,3',4'-Pentamethoxyflavone)

INCHI for NP0043803 (3,5,7,3',4'-Pentamethoxyflavone)

Structure for NP0043803 (3,5,7,3',4'-Pentamethoxyflavone)

3D Structure for NP0043803 (3,5,7,3',4'-Pentamethoxyflavone)