3,5,6-Trihydroxy-7,4'-dimethoxyflavone
PubChem CID
5322058
Structure
Molecular Formula
Synonyms
- 3,5,6-Thdmof
- 3,5,6-Trihydroxy-7,4'-dimethoxyflavone
- 99499-82-8
- 3,5,6-Trihydroxy-4',7'-dimethoxyflavone
- 3,5,6-trihydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
Molecular Weight
330.29 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-08-08
- Modify:2025-01-18
Description
3,5,6-Trihydroxy-7,4'-dimethoxyflavone has been reported in Erica glauca and Zanthoxylum bungeanum with data available.
Chemical Structure Depiction
3,5,6-trihydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)17-16(21)15(20)12-10(24-17)7-11(23-2)13(18)14(12)19/h3-7,18-19,21H,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
JLFOFYBNCNKHOL-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C17H14O7
Computed by PubChem 2.2 (PubChem release 2021.10.14)
99499-82-8
- 3,5,6-THDMOF
- 3,5,6-trihydroxy-4',7'-dimethoxyflavone
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
330.29 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
330.07395278 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
330.07395278 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
105 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
509
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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 2021.10.14)
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
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=JLFOFYBNCNKHOL-UHFFFAOYSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- ChemIDplus3,5,6-Trihydroxy-4',7'-dimethoxyflavonehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0099499828ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox3,5,6-Trihydroxy-4',7'-dimethoxyflavonehttps://comptox.epa.gov/dashboard/DTXSID80244086CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- KNApSAcK Species-Metabolite Database3,5,6-Trihydroxy-7,4'-dimethoxyflavonehttp://www.knapsackfamily.com/knapsack_core/info.php?sname=C_ID&word=C00004601
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/3,5,6-Trihydroxy-7,4'-dimethoxyflavonehttps://www.wikidata.org/wiki/Q83128367LOTUS Treehttps://lotus.naturalproducts.net/
- Natural Product Activity and Species Source (NPASS)
- LIPID MAPSLipid Classificationhttps://www.lipidmaps.org/
- Metabolomics Workbench3,5,6-Trihydroxy-7,4'-dimethoxyflavonehttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=25955
- SpectraBase3,5,6-TRIHYDROXY-7,4'-DIMETHOXYFLAVONEhttps://spectrabase.com/spectrum/KonRTNqneYA3,5,6-TRIHYDROXY-7,4'-DIMETHOXYFLAVONEhttps://spectrabase.com/spectrum/FTLoBxiML6L
- Springer Nature
- Wikidata3,5,6-Trihydroxy-4',7'-dimethoxyflavonehttps://www.wikidata.org/wiki/Q83128367
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html3,5,6-trihydroxy-4',7'-dimethoxyflavonehttps://www.ncbi.nlm.nih.gov/mesh/67048189
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 396495652https://pubchem.ncbi.nlm.nih.gov/substance/396495652
CONTENTS