Thunberginol A
PubChem CID
5321948
Structure
Molecular Formula
Synonyms
- Thunberginol A
- 147666-80-6
- 3-(3,4-dihydroxyphenyl)-8-hydroxyisochromen-1-one
- 3-(3,4-Dihydroxyphenyl)-8-hydroxy-1H-2-benzopyran-1-one
- WK8ZG6DZL6
Molecular Weight
270.24 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-03-26
- Modify:2025-01-18
Description
Thunberginol A has been reported in Hydrangea serrata, Hydrangea macrophylla, and Marchantia polymorpha with data available.
Chemical Structure Depiction
3-(3,4-dihydroxyphenyl)-8-hydroxyisochromen-1-one
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C15H10O5/c16-10-5-4-8(6-12(10)18)13-7-9-2-1-3-11(17)14(9)15(19)20-13/h1-7,16-18H
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
WHZXJVJVGGWZQI-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
C1=CC2=C(C(=C1)O)C(=O)OC(=C2)C3=CC(=C(C=C3)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C15H10O5
Computed by PubChem 2.2 (PubChem release 2024.11.20)
thunberginol A
- Thunberginol A
- 147666-80-6
- 3-(3,4-dihydroxyphenyl)-8-hydroxyisochromen-1-one
- 3-(3,4-Dihydroxyphenyl)-8-hydroxy-1H-2-benzopyran-1-one
- WK8ZG6DZL6
- DTXSID30163773
- NSC 724383
- NSC-724383
- 1H-2-Benzopyran-1-one, 3-(3,4-dihydroxyphenyl)-8-hydroxy-
- UNII-WK8ZG6DZL6
- MLS002473243
- CHEMBL68810
- 3-(3,4-dihydroxyphenyl)-8-hydroxy-1H-isochromen-1-one
- DTXCID0086264
- SCHEMBL12680535
- HMS2271A09
- NSC724383
- NCGC00247502-01
- SMR001397330
- 3-(3,4-dihydroxyphenyl)-8-hydroxyisocoumarin
- AO-849/15084009
- Q7798878
- 3-(3,4-dihydroxyphenyl)-8-hydroxyisocoumarin (Thunberginol A)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
270.24 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
270.05282342 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
270.05282342 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
87 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
418
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=WHZXJVJVGGWZQI-UHFFFAOYSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- 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/4.0/3-(3,4-Dihydroxyphenyl)-8-hydroxy-1H-2-benzopyran-1-onehttps://commonchemistry.cas.org/detail?cas_rn=147666-80-6
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- EPA DSSToxThunberginol Ahttps://comptox.epa.gov/dashboard/DTXSID30163773CompTox 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
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- 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.jspthunberginol Ahttps://ctdbase.org/detail.go?type=chem&acc=C079055
- Drug Gene Interaction database (DGIdb)LICENSEThe data used in DGIdb is all open access and where possible made available as raw data dumps in the downloads section.http://www.dgidb.org/downloadsTHUNBERGINOL Ahttps://www.dgidb.org/drugs/chembl:CHEMBL68810
- Japan Chemical Substance Dictionary (Nikkaji)
- KNApSAcK Species-Metabolite Database
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Thunberginol Ahttps://www.wikidata.org/wiki/Q7798878LOTUS Treehttps://lotus.naturalproducts.net/
- Natural Product Activity and Species Source (NPASS)
- Metabolomics Workbench
- SpectraBaseThunberginol Ahttps://spectrabase.com/spectrum/1xTmi2XvN7qThunberginol Ahttps://spectrabase.com/spectrum/IP13Zp7RSsy
- Springer Nature
- 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/
- Wikidatathunberginol Ahttps://www.wikidata.org/wiki/Q7798878
- WikipediaThunberginol Ahttps://en.wikipedia.org/wiki/Thunberginol_A
- 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.htmlthunberginol Ahttps://www.ncbi.nlm.nih.gov/mesh/67079055
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 390157099https://pubchem.ncbi.nlm.nih.gov/substance/390157099
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