Zedoarol
PubChem CID
46173920
Structure
Molecular Formula
Synonyms
- Zedoarol
- CHEBI:81128
- DTXSID401113272
- 103994-22-5
- C17490
Molecular Weight
246.30 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2010-07-01
- Modify:2025-01-18
Description
Zedoarol is a sesquiterpenoid.
Zedoarol has been reported in Curcuma zedoaria and Curcuma aeruginosa with data available.
Chemical Structure Depiction
(5aS,8S,8aS)-8a-hydroxy-1,8-dimethyl-5-methylidene-5a,6,7,8-tetrahydro-4H-azuleno[6,5-b]furan-9-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C15H18O3/c1-8-6-12-13(9(2)7-18-12)14(16)15(17)10(3)4-5-11(8)15/h7,10-11,17H,1,4-6H2,2-3H3/t10-,11-,15-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CKDRPCYJCDMPFO-PGUXBMHVSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
C[C@H]1CC[C@@H]2[C@@]1(C(=O)C3=C(CC2=C)OC=C3C)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C15H18O3
Computed by PubChem 2.1 (PubChem release 2021.05.07)
zedoarol
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
246.30 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
246.125594432 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
246.125594432 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
50.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
403
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
3
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 2010.05.05)
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 Connectivity Count
Same Parent, Connectivity Count
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
- 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/(4aS,5S,7aS)-5,6,7,7a,8,9-Hexahydro-4a-hydroxy-3,5-dimethyl-8-methyleneazuleno[6,5-b]furan-4(4aH)-onehttps://commonchemistry.cas.org/detail?cas_rn=103994-22-5
- EPA DSSTox(4aS,5S,7aS)-5,6,7,7a,8,9-Hexahydro-4a-hydroxy-3,5-dimethyl-8-methyleneazuleno[6,5-b]furan-4(4aH)-onehttps://comptox.epa.gov/dashboard/DTXSID401113272
- ChEBI
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/LOTUS Treehttps://lotus.naturalproducts.net/
- Japan Chemical Substance Dictionary (Nikkaji)
- KEGGLICENSEAcademic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial licensehttps://www.kegg.jp/kegg/legal.html
- Natural Product Activity and Species Source (NPASS)
- Wikidata
- 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.html
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS