CHEBI:69505 - rubiarbonone E 19-acetate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name rubiarbonone E 19-acetate
ChEBI ID CHEBI:69505
Definition A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C32H48O5
Net Charge 0
Average Mass 512.72050
Monoisotopic Mass 512.35017
InChI InChI=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
InChIKey UQQISWXMPCJXQY-DMDMSIRMSA-N
SMILES CC(C)[C@@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)C=C[C@]4(C)C3=CC[C@]21C
Metabolite of Species Details
Rubia yunnanensis (IPNI:765385-1) Found in root (BTO:0001188). Methanolic extract of air dried powdered roots. See: PubMed
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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-one ChEBI
Registry Number Type Source
22020816 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21973054 PubMed citation Europe PMC
Last Modified
09 January 2014