CID 5281571
PubChem CID
5281571
Structure
Molecular Formula
Synonyms
- 2,3,4,6-Tetrahydroxy-5H-benzocyclohepten-5-one
- 2,3,4,5-tetrahydroxybenzo[7]annulen-6-one
- L3Z7U4N28P
- 3tiy
- MFCD00004145
Molecular Weight
220.18 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-25
- Modify:2025-01-18
Description
Purpurogalline has been reported in Quercus with data available.
See also: Purpurogallin (preferred).
Chemical Structure Depiction
2,3,4,5-tetrahydroxybenzo[7]annulen-6-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
WDGFFVCWBZVLCE-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=CC(=O)C(=C2C(=C1)C=C(C(=C2O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C11H8O5
Computed by PubChem 2.2 (PubChem release 2021.10.14)
purpurogallin
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
220.18 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
0.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
220.03717335 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
220.03717335 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
98 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
529
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)
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.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Purpurogallin (preferred)
Antioxidants
Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues. (See all compounds classified as Antioxidants.)
Food Preservatives
Substances capable of inhibiting, retarding or arresting the process of fermentation, acidification or other deterioration of foods. (See all compounds classified as Food Preservatives.)
Anti-Infective Agents
Substances that prevent infectious agents or organisms from spreading or kill infectious agents in order to prevent the spread of infection. (See all compounds classified as Anti-Infective Agents.)
Serine Proteinase Inhibitors
Exogenous or endogenous compounds which inhibit SERINE ENDOPEPTIDASES. (See all compounds classified as Serine Proteinase Inhibitors.)
Enzyme Inhibitors
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)
EPA CPDat Chemical and Product Categories
The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products, Scientific Data, volume 5, Article number: 180125 (2018), DOI:10.1038/sdata.2018.125
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=WDGFFVCWBZVLCE-UHFFFAOYSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- BindingDBLICENSEAll data curated by BindingDB staff are provided under the Creative Commons Attribution 3.0 License (https://creativecommons.org/licenses/by/3.0/us/).https://www.bindingdb.org/rwd/bind/info.jsp2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-onehttps://www.bindingdb.org/rwd/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50088360
- Comparative Toxicogenomics Database (CTD)LICENSEIt is to be used only for research and educational purposes. Any reproduction or use for commercial purpose is prohibited without the prior express written permission of NC State University.http://ctdbase.org/about/legal.jsppurpurogallinhttps://ctdbase.org/detail.go?type=chem&acc=C026133
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxPurpurogallinhttps://comptox.epa.gov/dashboard/DTXSID40205436CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking
- EPA Chemical and Products Database (CPDat)EPA CPDat Classificationhttps://www.epa.gov/chemical-research/chemical-and-products-database-cpdat
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citingpurpurogallinhttp://www.hmdb.ca/metabolites/HMDB0256929
- Japan Chemical Substance Dictionary (Nikkaji)
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Purpurogallinehttps://www.wikidata.org/wiki/Q7261541LOTUS Treehttps://lotus.naturalproducts.net/
- Protein Data Bank in Europe (PDBe)
- RCSB Protein Data Bank (RCSB PDB)LICENSEData files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data.https://www.rcsb.org/pages/policies
- SpectraBase2,3,4,6-TETRAHYDROXY-5H-BENZOCYCLOHEPTEN-5-OLhttps://spectrabase.com/spectrum/3K0RyWFnOKC2,3,4,6-TETRAHYDROXY-5H-BENZOCYCLOHEPTEN-5-ONE;PURPUROGALLINhttps://spectrabase.com/spectrum/FQwqaYVdrB2,3,4,6-tetrahydroxy-5H-benzocyclohepten-5-onehttps://spectrabase.com/spectrum/KKDyYCpRLOI2,3,4,6-TETRAHYDROXY-5H-BENZOCYCLOHEPTEN-5-ONEhttps://spectrabase.com/spectrum/4ds0gDX2G56Purpurogallinhttps://spectrabase.com/spectrum/7eumknovpoEPurpurogallinhttps://spectrabase.com/spectrum/EbyAV298jqW2,3,4,5-tetrahydroxy-6H-benzo[7]annulen-6-onehttps://spectrabase.com/spectrum/ypslpCBWUuPurpurogallinhttps://spectrabase.com/spectrum/FRzVsc9nSpr
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- Wikidatapurpurogallinhttps://www.wikidata.org/wiki/Q7261541
- 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.htmlpurpurogallinhttps://www.ncbi.nlm.nih.gov/mesh/67026133Antioxidantshttps://www.ncbi.nlm.nih.gov/mesh/68000975Food Preservativeshttps://www.ncbi.nlm.nih.gov/mesh/68005520Anti-Infective Agentshttps://www.ncbi.nlm.nih.gov/mesh/68000890Serine Proteinase Inhibitorshttps://www.ncbi.nlm.nih.gov/mesh/68015842Enzyme Inhibitorshttps://www.ncbi.nlm.nih.gov/mesh/68004791
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388309660https://pubchem.ncbi.nlm.nih.gov/substance/388309660
CONTENTS