CHEBI:65775 - 2α-acetoxy-1α-hydroxy-6β,9β,15-tribenzoyloxy-β-dihydroagarofuran

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 2α-acetoxy-1α-hydroxy-6β,9β,15-tribenzoyloxy-β-dihydroagarofuran
ChEBI ID CHEBI:65775
ChEBI ASCII Name 2alpha-acetoxy-1alpha-hydroxy-6beta,9beta,15-tribenzoyloxy-beta-dihydroagarofuran
Definition A dihydroagarofuran sesquiterpenoid that consists of dihydroagarofuran substituted by a acetyloxy group at position 2, benzyloxy groups at positions 6, 9 and 15 and a hydroxy group at position 1. It is isolated from the roots of Microtropis fokienensis and exhibits antitubercular activity
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C38H40O10
Net Charge 0
Average Mass 656.71820
Monoisotopic Mass 656.26215
InChI InChI=1S/C38H40O10/c1-23-20-29(45-24(2)39)31(40)37(22-44-33(41)25-14-8-5-9-15-25)30(46-34(42)26-16-10-6-11-17-26)21-28-32(38(23,37)48-36(28,3)4)47-35(43)27-18-12-7-13-19-27/h5-19,23,28-32,40H,20-22H2,1-4H3/t23-,28-,29+,30+,31+,32-,37-,38-/m1/s1
InChIKey ZKSJYLLIQBNONM-MYQHGJAJSA-N
SMILES [H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(COC(=O)c4ccccc4)[C@@H](O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccccc1)OC(C)=O
Metabolite of Species Details
Microtropis fokienensis (NCBI:txid1089417) Found in root (BTO:0001188). See: PubMed
Roles Classification
Biological Role(s): antitubercular agent
A substance that kills or slows the growth of Mycobacterium tuberculosis and is used in the treatment of tuberculosis.
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Application(s): antitubercular agent
A substance that kills or slows the growth of Mycobacterium tuberculosis and is used in the treatment of tuberculosis.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 2α-acetoxy-1α-hydroxy-6β,9β,15-tribenzoyloxy-β-dihydroagarofuran (CHEBI:65775) has role antitubercular agent (CHEBI:33231)
2α-acetoxy-1α-hydroxy-6β,9β,15-tribenzoyloxy-β-dihydroagarofuran (CHEBI:65775) has role metabolite (CHEBI:25212)
2α-acetoxy-1α-hydroxy-6β,9β,15-tribenzoyloxy-β-dihydroagarofuran (CHEBI:65775) is a acetate ester (CHEBI:47622)
2α-acetoxy-1α-hydroxy-6β,9β,15-tribenzoyloxy-β-dihydroagarofuran (CHEBI:65775) is a benzoate ester (CHEBI:36054)
2α-acetoxy-1α-hydroxy-6β,9β,15-tribenzoyloxy-β-dihydroagarofuran (CHEBI:65775) is a bridged compound (CHEBI:35990)
2α-acetoxy-1α-hydroxy-6β,9β,15-tribenzoyloxy-β-dihydroagarofuran (CHEBI:65775) is a dihydroagarofuran sesquiterpenoid (CHEBI:71548)
2α-acetoxy-1α-hydroxy-6β,9β,15-tribenzoyloxy-β-dihydroagarofuran (CHEBI:65775) is a organic heterotricyclic compound (CHEBI:26979)
2α-acetoxy-1α-hydroxy-6β,9β,15-tribenzoyloxy-β-dihydroagarofuran (CHEBI:65775) is a secondary alcohol (CHEBI:35681)
IUPAC Name
(3R,5S,5aS,6R,7S,9R,9aS,10R)-7-(acetyloxy)-5a-[(benzoyloxy)methyl]-6-hydroxy-2,2,9-trimethyloctahydro-2H-3,9a-methano-1-benzoxepine-5,10-diyl dibenzoate
Synonym Source
2α-acetoxy-1α-hydroxy-6β,9β,15-tribenzoyloxy-β-dihydroagarofuran ChEBI
Registry Number Type Source
11042046 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
17315960 PubMed citation Europe PMC
Last Modified
08 January 2013