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CHEBI:65817 - dysoxyhainanin A

ChEBI IDCHEBI:65817
ChEBI Namedysoxyhainanin A
Stars
DefinitionA pentacyclic triterpenoid with a rearranged oleanane skeleton isolated from the whole plants of Dysoxylum hainanense. It exhibits antibacterial activity against Gram-positive bacteria.
Last Modified16 January 2013
DownloadsMolfile
FormulaC31H45NO4
Net Charge0
Average Mass495.704
Monoisotopic Mass495.33486
SMILES[H][C@]12CC=C3[C@]4([H])C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(C)(C)C(=O)/C(=C\NC=O)[C@]21C
InChIInChI=1S/C31H45NO4/c1-26(2)22-10-11-30(6)23(31(22,7)21(24(26)34)17-32-18-33)9-8-19-20-16-28(4,25(35)36)13-12-27(20,3)14-15-29(19,30)5/h8,17-18,20,22-23H,9-16H2,1-7H3,(H,32,33)(H,35,36)/b21-17+/t20-,22-,23-,27+,28+,29+,30+,31-/m0/s1
InChIKeyZZTXYUVDEDOUDW-XYNNUCQCSA-N
Species of MetaboliteComponentSourceComments
Dysoxylum hainanense (IPNI:578154-1) whole plant (BTO:0001461) PubMed (18771268)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
antibacterial agent  A substance (or active part thereof) that kills or slows the growth of bacteria.
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)
dysoxyhainanin A (CHEBI:65817) has role antibacterial agent (CHEBI:33282)
dysoxyhainanin A (CHEBI:65817) has role metabolite (CHEBI:25212)
dysoxyhainanin A (CHEBI:65817) is a formamides (CHEBI:24079)
dysoxyhainanin A (CHEBI:65817) is a oxo monocarboxylic acid (CHEBI:35871)
dysoxyhainanin A (CHEBI:65817) is a pentacyclic triterpenoid (CHEBI:25872)
IUPAC Name 
(1Z,3aR,5aR,5bS,7aS,10R,11aR,13aS,13bR)-1-[(formylamino)methylidene]-3,3,5a,5b,7a,10,13b-heptamethyl-2-oxo-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-10-carboxylic acid
Registry NumbersSources
Reaxys:19175393Reaxys
Citations