CHEBI:66063 - 12-deacetoxy-21-acetoxyscalarin

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ChEBI Name 12-deacetoxy-21-acetoxyscalarin
ChEBI ID CHEBI:66063
Definition A scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus that exhibits antineoplastic activity.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C27H40O5
Net Charge 0
Average Mass 444.60350
Monoisotopic Mass 444.28757
InChI InChI=1S/C27H40O5/c1-16(28)31-15-24(2)11-6-12-25(3)18(24)9-13-26(4)19-8-7-17-21(23(30)32-22(17)29)27(19,5)14-10-20(25)26/h7,18-21,23,30H,6,8-15H2,1-5H3/t18-,19-,20+,21-,23+,24-,25-,26-,27-/m0/s1
InChIKey IFIFWVNGVOYPPP-UMYRFBBHSA-N
SMILES [H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC=C3C(=O)O[C@@H](O)[C@@]43[H])[C@@]1(C)CCC[C@@]2(C)COC(C)=O
Metabolite of Species Details
Hyrtios erectus (NCBI:txid279628) See: PubMed
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 12-deacetoxy-21-acetoxyscalarin (CHEBI:66063) has role antineoplastic agent (CHEBI:35610)
12-deacetoxy-21-acetoxyscalarin (CHEBI:66063) has role metabolite (CHEBI:25212)
12-deacetoxy-21-acetoxyscalarin (CHEBI:66063) is a γ-lactone (CHEBI:37581)
12-deacetoxy-21-acetoxyscalarin (CHEBI:66063) is a acetate ester (CHEBI:47622)
12-deacetoxy-21-acetoxyscalarin (CHEBI:66063) is a organic heteropentacyclic compound (CHEBI:38164)
12-deacetoxy-21-acetoxyscalarin (CHEBI:66063) is a scalarane sesterterpenoid (CHEBI:59370)
12-deacetoxy-21-acetoxyscalarin (CHEBI:66063) is a secondary alcohol (CHEBI:35681)
IUPAC Name
[(1R,5aS,5bR,7aR,8R,11aR,11bS,13aS,13bS)-1-hydroxy-5b,8,11a,13a-tetramethyl-3-oxo-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-c]furan-8-yl]methyl acetate
Synonym Source
Hyrtios sesterterpene 3 ChEBI
Citation Waiting for Citations Type Source
8778242 PubMed citation Europe PMC
Last Modified
30 October 2012