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CHEBI:69502 - rubiyunnanol B

Default Structure
ChEBI IDCHEBI:69502
ChEBI Namerubiyunnanol B
Stars
DefinitionA pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis.
Last Modified8 January 2014
DownloadsMolfile
FormulaC30H48O2
Net Charge0
Average Mass440.712
Monoisotopic Mass440.36543
SMILES[H][C@@]12C(=CC[C@]3(C)C4=CC[C@@H](C(C)C)[C@]4(C)CC[C@@]13C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])C[C@@H]2O
InChIInChI=1S/C30H48O2/c1-18(2)19-9-10-22-28(19,6)15-16-30(8)25-20(11-14-29(22,30)7)27(5)13-12-24(32)26(3,4)23(27)17-21(25)31/h10-11,18-19,21,23-25,31-32H,9,12-17H2,1-8H3/t19-,21-,23-,24-,25-,27+,28-,29+,30-/m0/s1
InChIKeyDZVKARMRCYPKBK-CUOZZFPSSA-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 B (CHEBI:69502) has role antineoplastic agent (CHEBI:35610)
rubiyunnanol B (CHEBI:69502) has role metabolite (CHEBI:25212)
rubiyunnanol B (CHEBI:69502) has role plant metabolite (CHEBI:76924)
rubiyunnanol B (CHEBI:69502) is a diol (CHEBI:23824)
rubiyunnanol B (CHEBI:69502) is a pentacyclic triterpenoid (CHEBI:25872)
IUPAC Name 
(3S,3aS,5aS,5bS,6S,7aR,9S,11aS,13aS)-3a,5a,8,8,11a,13a-hexamethyl-3-(propan-2-yl)-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a-hexadecahydro-2H-cyclopenta[a]chrysene-6,9-diol
Synonym  Source
3β,7β-dihydroxyarbor-9(11),18-dieneChEBI
Registry NumbersSources
Reaxys:22020810Reaxys
Citations