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Showing NP-Card for 6-Methoxy-7-methylquercetin (NP0046802)

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Record Information
Version2.0
Created at2022-03-17 20:29:47 UTC
Updated at2022-03-17 20:29:47 UTC
NP-MRD IDNP0046802
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-Methoxy-7-methylquercetin
Description 6-Methoxy-7-methylquercetin is found in Ageratina areolaris, Ageratina ligustrina, Artemisia spp. , Brickellia dentata, Brickellia glutinosa, Chromolaena meridensis, Decachaeta haenkeana, Dicoma tomentosa, Eupatorium ligustrinum, Haplopappus foliosus, Ipomopsis aggregata, Ipomopsis polycladon, Pulicaria gnaphaloides and Rudbeckia hirta.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046802 (6-Methoxy-7-methylquercetin)


  Mrv0541 02241220422D          

 25 27  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5493    0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2637    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  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
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  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
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  2 18  1  0  0  0  0
  4 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
  9 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
Download

3D MOL for NP0046802 (6-Methoxy-7-methylquercetin)

Download
3D SDF for NP0046802 (6-Methoxy-7-methylquercetin)

  Mrv0541 02241220422D          

 25 27  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5493    0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2637    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  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
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  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
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  2 18  1  0  0  0  0
  4 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
  9 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046802

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C(O)=C1OC)C(=O)C(O)=C(O2)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)17(11)24-2)13(20)15(22)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-19,21-22H,1-2H3

> <INCHI_KEY>
WYKWHSPRHPZRCR-UHFFFAOYSA-N

> <FORMULA>
C17H14O8

> <MOLECULAR_WEIGHT>
346.2883

> <EXACT_MASS>
346.068867424

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
33.68799911890211

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7-dimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.1445222543333333

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.091894745316742

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.179125071526839

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9820868127628026

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
87.80770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eupatolitin

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0046802 (6-Methoxy-7-methylquercetin)
Download
PDB for NP0046802 (6-Methoxy-7-methylquercetin)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -13.291   5.476   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.625   4.706   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.625   3.166   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.291   2.396   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.957   3.166   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.957   4.706   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.624   5.476   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.624   2.396   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.290   3.166   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.290   4.706   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.956   5.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.623   7.786   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.956   7.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.623   4.706   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.289   5.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.289   7.016   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.624   0.856   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -15.959   5.476   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0     -13.291   0.856   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.623   9.326   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.955   7.786   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -7.956   2.396   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -15.959   2.396   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -15.959   0.856   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -17.292   4.706   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   22                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   20                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   21                                                  
CONECT   17    8                                                            
CONECT   18    2   25                                                       
CONECT   19    4                                                            
CONECT   20   12                                                            
CONECT   21   16                                                            
CONECT   22    9                                                            
CONECT   23    3   24                                                       
CONECT   24   23                                                            
CONECT   25   18                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

Download
3D PDB for NP0046802 (6-Methoxy-7-methylquercetin)
Download
SMILES for NP0046802 (6-Methoxy-7-methylquercetin)
COC1=CC2=C(C(O)=C1OC)C(=O)C(O)=C(O2)C1=CC(O)=C(O)C=C1
Download
INCHI for NP0046802 (6-Methoxy-7-methylquercetin)
InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)17(11)24-2)13(20)15(22)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-19,21-22H,1-2H3
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View in JSmol
Synonyms
ValueSource
EupatoletinChEBI
Chemical FormulaC17H14O8
Average Mass346.2883 Da
Monoisotopic Mass346.06887 Da
IUPAC Name2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7-dimethoxy-4H-chromen-4-one
Traditional Nameeupatolitin
CAS Registry Number29536-44-5
SMILES
COC1=CC2=C(C(O)=C1OC)C(=O)C(O)=C(O2)C1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)17(11)24-2)13(20)15(22)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-19,21-22H,1-2H3
InChI KeyWYKWHSPRHPZRCR-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ageratina areolarisLOTUS Database
Ageratina ligustrinaLOTUS Database
Artemisia spp.Plant
Brickellia dentataLOTUS Database
Brickellia glutinosaPlant
Chromolaena meridensisPlant
Decachaeta haenkeanaPlant
Dicoma tomentosaLOTUS Database
Eupatorium ligustrinumPlant
Haplopappus foliosusLOTUS Database
Ipomopsis aggregataPlant
Ipomopsis polycladonLOTUS Database
Matricaria recutitaFooDB
Pulicaria gnaphaloidesPlant
Rudbeckia hirtaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavones  
Direct ParentFlavonols  
Alternative Parents
Substituents
  • 6-methoxyflavonoid-skeleton
    • 

  • 7-methoxyflavonoid-skeleton
    • 

  • 3-hydroxyflavone
    • 

  • 3'-hydroxyflavonoid
    • 

  • 3-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • Hydroxyflavonoid
    • 

  • Chromone
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Anisole
    • 

  • Catechol
    • 

  • Phenol
    • 

  • Pyranone
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Pyran
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Vinylogous acid
    • 

  • Heteroaromatic compound
    • 

  • Ether
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.99ALOGPS
logP2.14ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)8.18ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area125.68 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity87.81 m³·mol⁻¹ChemAxon
Polarizability33.69 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB005977  
KNApSAcK IDC00004688  
Chemspider IDNot Available
KEGG Compound IDC17788  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEupatolitin  
METLIN IDNot Available
PubChem Compound5317291  
PDB IDNot Available
ChEBI ID81340  
Good Scents IDNot Available
References
General References