CHEBI:8030 - petasin

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ChEBI Name petasin
Definition An enoate ester obtained by formal condensation of the carboxy group of angelic acid with the hydroxy group of (1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-(prop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-ol.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C20H28O3
Net Charge 0
Average Mass 316.43450
Monoisotopic Mass 316.20384
InChI InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,16,18H,2,8-9,11H2,1,3-6H3/b13-7-/t14-,16-,18+,20+/m0/s1
SMILES C\C=C(\C)C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C[C@]2(C)[C@H]1C)C(C)=C
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
EC {[hydroxymethylglutaryl-CoA reductase (NADPH)] kinase} activator
An effector that binds to and activates the enzyme [hydroxymethylglutaryl-CoA reductase (NADPH)] kinase (EC
Application(s): vasodilator agent
A drug used to cause dilation of the blood vessels.
anti-allergic agent
A drug used to treat allergic reactions.
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ChEBI Ontology
Outgoing petasin (CHEBI:8030) has functional parent angelic acid (CHEBI:36431)
petasin (CHEBI:8030) has role anti-allergic agent (CHEBI:50857)
petasin (CHEBI:8030) has role EC {[hydroxymethylglutaryl-CoA reductase (NADPH)] kinase} activator (CHEBI:85053)
petasin (CHEBI:8030) has role plant metabolite (CHEBI:76924)
petasin (CHEBI:8030) has role vasodilator agent (CHEBI:35620)
petasin (CHEBI:8030) is a alicyclic ketone (CHEBI:36132)
petasin (CHEBI:8030) is a enoate ester (CHEBI:51702)
petasin (CHEBI:8030) is a enone (CHEBI:51689)
petasin (CHEBI:8030) is a sesquiterpenoid (CHEBI:26658)
(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-(prop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate
Synonym Source
(+)-Petasin ChemIDplus
Manual Xrefs Databases
C00003169 KNApSAcK
Petasin Wikipedia
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Registry Numbers Types Sources
2419978 Reaxys Registry Number Reaxys
26577-85-5 CAS Registry Number KEGG COMPOUND
26577-85-5 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
11105573 PubMed citation Europe PMC
11286996 PubMed citation Europe PMC
17253240 PubMed citation Europe PMC
19719750 PubMed citation Europe PMC
24871354 PubMed citation Europe PMC
25550551 PubMed citation Europe PMC
Last Modified
02 March 2015