EMBL-EBI | Chemical Biology Resources | ChEBI

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

CHEBI:69501 - rubiyunnanol A

Default Structure
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:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
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