2,4,6-Cycloheptatrien-1-one, 2-hydroxy-3-(1-methylethyl)-
PubChem CID
80297
Structure
Molecular Formula
Synonyms
- alpha-Thujaplicin
- 1946-74-3
- 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-3-(1-methylethyl)-
- 2-hydroxy-3-propan-2-ylcyclohepta-2,4,6-trien-1-one
- 6TU33PGY8A
Molecular Weight
164.20 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2024-12-28
Description
2,4,6-Cycloheptatrien-1-one, 2-hydroxy-3-(1-methylethyl)- has been reported in Thujopsis dolabrata, Thuja plicata, and other organisms with data available.
Chemical Structure Depiction
2-hydroxy-3-propan-2-ylcyclohepta-2,4,6-trien-1-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C10H12O2/c1-7(2)8-5-3-4-6-9(11)10(8)12/h3-7H,1-2H3,(H,11,12)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
TUFYVOCKVJOUIR-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC(C)C1=C(C(=O)C=CC=C1)O
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C10H12O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
alpha-thujaplicin
- alpha-Thujaplicin
- 1946-74-3
- 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-3-(1-methylethyl)-
- 2-hydroxy-3-propan-2-ylcyclohepta-2,4,6-trien-1-one
- 6TU33PGY8A
- CHEMBL1275969
- thujaplicin
- .alpha.-Thujaplicin
- 3-Isopropyltropolone
- UNII-6TU33PGY8A
- SCHEMBL355645
- 2-hydroxy-3-isopropyl-2,4,6-cycloheptatrien-1-one
- DTXSID70173098
- 2-HYDROXY-3-ISOPROPYLCYCLOHEPTA-2,4,6-TRIEN-1-ONE
- BDBM50330793
- AKOS025402371
- AC-8489
- 285992-14-5
- DB-269411
- 2-hydroxy-3-isopropyl-cyclohepta-2,4,6-trien-1-one
- 2-hydroxy-3-(propan-2-yl)cyclohepta-2,4,6-trien-1-one
- 2,4,6-CYCLOHEPTATRIEN-1-ONE, 2-HYDROXY-7-(1-METHYLETHYL)-
- 3IT
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
164.20 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
164.083729621 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
164.083729621 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
37.3Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
280
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)
Semi-standard non-polar
1411, 1400, 1410
Standard polar
2120
Source of Spectrum
Adams' Essential Oil Components (GC-MS), Version 4
Copyright
Database Compilation Copyright © 2023-2024 John Wiley and Sons, Inc. Copyright © 2023-2024 John Wiley and Sons, Inc., Portions Copyright Wiley-VCH GmbH, Adams Library under license from Diablo Analytical. All Rights Reserved.
Source of Spectrum
Prof. L. Mondello (Chromaleont s.r.l./Univ. Messina, Italy)
Copyright
Database Compilation Copyright © 2023-2024 John Wiley and Sons, Inc. Copyright © 2023-2024 John Wiley and Sons, Inc., Portions Copyright Wiley-VCH GmbH, Adams Library under license from Diablo Analytical. All Rights Reserved.
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)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=TUFYVOCKVJOUIR-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/
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxalpha-Thujaplicinhttps://comptox.epa.gov/dashboard/DTXSID70173098CompTox 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
- 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/downloadsALPHA-THUJAPLICINhttps://www.dgidb.org/drugs/chembl:CHEMBL1275969
- Therapeutic Target Database (TTD)2-hydroxy-3-isopropyl-2,4,6-cycloheptatrien-1-onehttps://idrblab.net/ttd/data/drug/details/D0A6ZK
- Japan Chemical Substance Dictionary (Nikkaji)
- KNApSAcK Species-Metabolite Database2-Hydroxy-3-isopropyl-2,4,6-cycloheptatrien-1-onehttp://www.knapsackfamily.com/knapsack_core/info.php?sname=C_ID&word=C00011011
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/2,4,6-Cycloheptatrien-1-one, 2-hydroxy-3-(1-methylethyl)-https://www.wikidata.org/wiki/Q83043198LOTUS Treehttps://lotus.naturalproducts.net/
- Natural Product Activity and Species Source (NPASS)Alpha-Thujaplicinhttps://bidd.group/NPASS/compound.php?compoundID=NPC281195
- Metabolomics Workbench
- Nature Chemical Biology
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawthujaplicinhttp://www.nist.gov/srd/nist1a.cfm
- SpectraBaseThujaplicin<alpha->https://spectrabase.com/spectrum/B0SV8XuILy9Thujaplicin <alpha->https://spectrabase.com/spectrum/C1duEEOcyLK
- 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/
- Wikidata2,4,6-Cycloheptatrien-1-one, 2-hydroxy-3-(1-methylethyl)-https://www.wikidata.org/wiki/Q83043198
- WikipediaThujaplicinhttps://en.wikipedia.org/wiki/Thujaplicin
- 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.htmlalpha-thujaplicinhttps://www.ncbi.nlm.nih.gov/mesh/67556010
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 389452651https://pubchem.ncbi.nlm.nih.gov/substance/389452651
CONTENTS