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CHEBI:69501 - rubiyunnanol A

ChEBI IDCHEBI:69501
ChEBI Namerubiyunnanol A
Stars
DefinitionA pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis.
Last Modified7 January 2014
DownloadsMolfile
FormulaC30H48O2
Net Charge0
Average Mass440.712
Monoisotopic Mass440.36543
SMILES[H][C@]12[C@H](O)C[C@@H](C(C)C)[C@]1(C)CC[C@@]1(C)C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C
InChIInChI=1S/C30H48O2/c1-18(2)21-17-22(31)25-28(21,6)15-16-29(7)20-9-10-23-26(3,4)24(32)12-13-27(23,5)19(20)11-14-30(25,29)8/h9,11,18,21-25,31-32H,10,12-17H2,1-8H3/t21-,22+,23-,24-,25-,27+,28-,29-,30+/m0/s1
InChIKeyVGCPCEYHYXKGCA-ZMTMDZEFSA-N
Species of MetaboliteComponentSourceComments
Rubia yunnanensis (IPNI:765385-1) root (BTO:0001188) PubMed (21973054) Methanolic extract of air dried powdered roots.
Roles Classification
Biological Roles:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
rubiyunnanol A (CHEBI:69501) has role antineoplastic agent (CHEBI:35610)
rubiyunnanol A (CHEBI:69501) has role metabolite (CHEBI:25212)
rubiyunnanol A (CHEBI:69501) has role plant metabolite (CHEBI:76924)
rubiyunnanol A (CHEBI:69501) is a diol (CHEBI:23824)
rubiyunnanol A (CHEBI:69501) is a pentacyclic triterpenoid (CHEBI:25872)
IUPAC Name 
(1R,3S,3aS,5aR,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,7,7a,8,9,10,11,11a,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-1,9-diol
Synonym  Source
3β,19α-dihydroxyarbor-7,9(11)-dieneChEBI
Registry NumbersSources
Reaxys:22020811Reaxys
Citations