Parthenicin
PubChem CID
257275
Structure
Molecular Formula
Synonyms
- Parthenicin
- MLS002694604
- NSC85239
- SMR001560529
- 6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione
Molecular Weight
262.30 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2024-12-28
Description
Parthenicin has been reported in Parthenium confertum, Asteraceae, and Parthenium hysterophorus with data available.
Chemical Structure Depiction
6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
LLQCRTZROWMVOL-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC1CCC2C(C3(C1(C=CC3=O)O)C)OC(=O)C2=C
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C15H18O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)
508-59-8
- Parthenicin
- MLS002694604
- NSC85239
- SMR001560529
- 6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione
- 6a-hydroxy-6,9a-dimethyl-3-methylene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione
- 6a-Hydroxy-6,9a-dimethyl-3-methylene-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,9-dione
- cid_257275
- CHEMBL1869439
- BDBM97034
- DTXSID60871713
- NCGC00246887-01
- NCI60_041873
- 10.alpha.H-Ambrosa-2, 1,6.beta.-dihydroxy-4-oxo-, .gamma.-lactone
- 6,9a-dimethyl-3-methylidene-6a-oxidanyl-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione
- 6a-hydroxy-6,9a-dimethyl-3-methylene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-quinone
- 6a-Hydroxy-6,9a-dimethyl-3-methylidene-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,9-dione
- Azuleno[4,9-dione, 3,3a,4,5,6,6a,9a,9b-octahydro-6a-hydroxy-6,9a-dimethyl-3-methylene-, [3aS-(3a.alpha.,6.beta.,6a.alpha.,9a.beta.,9b.alpha.)]-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
262.30 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
1.3
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
4
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
262.12050905 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
262.12050905 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
63.6Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
520
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
5
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)
MoNA ID
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
263.128
Instrument
qTof
Ionization Mode
positive
Top 5 Peaks
165.070053 100
166.078049 94.73
141.069931 52.58
128.062057 45.48
142.077484 41.61
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
PubMed Count
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- 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.html
- 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 DSSTox6a-Hydroxy-6,9a-dimethyl-3-methylidene-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,9-dionehttps://comptox.epa.gov/dashboard/DTXSID60871713CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- 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/citing
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Parthenicinhttps://www.wikidata.org/wiki/Q105153663LOTUS Treehttps://lotus.naturalproducts.net/
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- SpectraBase
- Springer Nature
- Wikidata
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS