Quercetagetin 6,3',4'-trimethyl ether
PubChem CID
44259869
Structure
Molecular Formula
Synonyms
- Quercetagetin 6,3',4'-trimethyl ether
- LMPK12113004
- 5,7,3-trihydroxy-6,4',5'-trimethoxy flavone
- 2-(3,4-dimethoxyphenyl)-3,5,7-trihydroxy-6-methoxychromen-4-one
- 98790-51-3
Molecular Weight
360.3 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2009-11-16
- Modify:2024-12-28
Description
Quercetagetin 6,3',4'-trimethyl ether has been reported in Arnica chamissonis with data available.
Chemical Structure Depiction
2-(3,4-dimethoxyphenyl)-3,5,7-trihydroxy-6-methoxychromen-4-one
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C18H16O8/c1-23-10-5-4-8(6-11(10)24-2)17-16(22)14(20)13-12(26-17)7-9(19)18(25-3)15(13)21/h4-7,19,21-22H,1-3H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
KDLBPPXQNXUTGJ-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O)OC
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C18H16O8
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
360.3 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
360.08451746 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
360.08451746 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
115Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
561
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)
Polyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- KNApSAcK Species-Metabolite DatabaseQuercetagetin 6,3',4'-trimethyl etherhttp://www.knapsackfamily.com/knapsack_core/info.php?sname=C_ID&word=C00004699
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Quercetagetin 6,3',4'-trimethyl etherhttps://www.wikidata.org/wiki/Q105139203LOTUS Treehttps://lotus.naturalproducts.net/
- Natural Product Activity and Species Source (NPASS)
- LIPID MAPSQuercetagetin 6,3',4'-trimethyl etherhttps://lipidmaps.org/databases/lmsd/LMPK12113004Lipid Classificationhttps://www.lipidmaps.org/
- Metabolomics WorkbenchQuercetagetin 6,3',4'-trimethyl etherhttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=26087
- Springer Nature
- WikidataQuercetagetin 6,3',4'-trimethyl etherhttps://www.wikidata.org/wiki/Q105139203
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS