EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:66081 - integric acid

ChEBI IDCHEBI:66081
ChEBI Nameintegric acid
Stars
DefinitionAn eremophilane sesquiterpenoid with anti-HIV-1 activity. It is isolated from Xylaria sp. MF6254.
Last Modified2 October 2012
DownloadsMolfile
FormulaC25H34O6
Net Charge0
Average Mass430.541
Monoisotopic Mass430.23554
SMILESC=C(C=O)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](OC(=O)/C(C)=C/[C@@H](C)CCCC)CC[C@@H]2C(=O)O
InChIInChI=1S/C25H34O6/c1-6-7-8-15(2)11-16(3)24(30)31-22-10-9-19(23(28)29)25(5)13-18(17(4)14-26)21(27)12-20(22)25/h11-12,14-15,18-19,22H,4,6-10,13H2,1-3,5H3,(H,28,29)/b16-11+/t15-,18-,19+,22+,25+/m0/s1
InChIKeyUIXJDFDDMXCJCT-DVRXSGNOSA-N
Species of MetaboliteComponentSourceComments
Xylaria (ncbitaxon:37991) - DOI (10.1016/S0040-4039(99)01878-X) Strain: MF 6254
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
HIV-1 integrase inhibitor  An inhibitor of HIV-1 integrase, an enzyme required for the integration of the genetic material of the retrovirus into the DNA of the infected cells.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
integric acid (CHEBI:66081) has role HIV-1 integrase inhibitor (CHEBI:67268)
integric acid (CHEBI:66081) has role metabolite (CHEBI:25212)
integric acid (CHEBI:66081) is a carboxylic ester (CHEBI:33308)
integric acid (CHEBI:66081) is a cyclic ketone (CHEBI:3992)
integric acid (CHEBI:66081) is a dioxo monocarboxylic acid (CHEBI:35951)
integric acid (CHEBI:66081) is a enal (CHEBI:51688)
integric acid (CHEBI:66081) is a enone (CHEBI:51689)
integric acid (CHEBI:66081) is a eremophilane sesquiterpenoid (CHEBI:36753)
IUPAC Name 
(1S,4R,7S,8aR)-4-{[(2E,4S)-2,4-dimethyloct-2-enoyl]oxy}-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
Registry NumbersSources
Reaxys:19897595Reaxys
Citations