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CHEBI:69505 - rubiarbonone E 19-acetate

ChEBI IDCHEBI:69505
ChEBI Namerubiarbonone E 19-acetate
Stars
DefinitionA pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis.
Last Modified9 January 2014
DownloadsMolfile
FormulaC32H48O5
Net Charge0
Average Mass512.731
Monoisotopic Mass512.35017
SMILES[H][C@]12[C@H](OC(C)=O)C[C@@H](C(C)C)[C@]1(CO)CC[C@]1(C)[C@]2(C)CC=C2[C@@]1([H])[C@@H](O)C[C@@]1([H])C(C)(C)C(=O)C=C[C@]21C
InChIInChI=1S/C32H48O5/c1-18(2)21-15-23(37-19(3)34)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-33)22(35)16-24-28(4,5)25(36)10-11-29(20,24)6/h9-11,18,21-24,26-27,33,35H,12-17H2,1-8H3/t21-,22-,23+,24-,26-,27+,29+,30-,31+,32+/m0/s1
InChIKeyUQQISWXMPCJXQY-DMDMSIRMSA-N
Species of MetaboliteComponentSourceComments
Rubia yunnanensis (IPNI:765385-1) root (BTO:0001188) PubMed (21973054) Methanolic extract of air dried powdered roots.
Roles Classification
Biological Role:
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)
rubiarbonone E 19-acetate (CHEBI:69505) has role antineoplastic agent (CHEBI:35610)
rubiarbonone E 19-acetate (CHEBI:69505) has role plant metabolite (CHEBI:76924)
rubiarbonone E 19-acetate (CHEBI:69505) is a acetate ester (CHEBI:47622)
rubiarbonone E 19-acetate (CHEBI:69505) is a cyclic terpene ketone (CHEBI:36130)
rubiarbonone E 19-acetate (CHEBI:69505) is a diol (CHEBI:23824)
rubiarbonone E 19-acetate (CHEBI:69505) is a enone (CHEBI:51689)
rubiarbonone E 19-acetate (CHEBI:69505) is a pentacyclic triterpenoid (CHEBI:25872)
IUPAC Name 
(1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-6-hydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-9-oxo-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,11a,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-1-yl acetate
Synonym  Source
19α-acetoxy-7β,28-dihydroxyarbor-1,9(11)-dien-3-oneChEBI
Registry NumbersSources
Reaxys:22020816Reaxys
Citations