1alpha-acetoxy-2alpha-hydroxy-6beta,9beta,15-tribenzoyloxy-beta-dihydroagarofuran (CHEBI:65774)

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CHEBI:65774 - 1α-acetoxy-2α-hydroxy-6β,9β,15-tribenzoyloxy-β-dihydroagarofuran

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ChEBI ID	CHEBI:65774
ChEBI Name	1α-acetoxy-2α-hydroxy-6β,9β,15-tribenzoyloxy-β-dihydroagarofuran
Stars
ASCII Name	1alpha-acetoxy-2alpha-hydroxy-6beta,9beta,15-tribenzoyloxy-beta-dihydroagarofuran
Definition	A dihydroagarofuran sesquiterpenoid that consists of dihydroagarofuran substituted by a acetyloxy group at position 1, benzyloxy groups at positions 6, 9 and 15 and a hydroxy group at position 2. It is isolated from the roots of Microtropis fokienensis and exhibits antitubercular activity.
Last Modified	8 January 2013
Downloads	Molfile

Formula	C38H40O10
Net Charge	0
Average Mass	656.728
Monoisotopic Mass	656.26215
SMILES	[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(COC(=O)c4ccccc4)[C@@H](OC(C)=O)[C@@H](O)C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccccc1
InChI	InChI=1S/C38H40O10/c1-23-20-29(40)32(45-24(2)39)37(22-44-33(41)25-14-8-5-9-15-25)30(46-34(42)26-16-10-6-11-17-26)21-28-31(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	FCQBGPOADKWYEG-MNRUEBDGSA-N

Species of Metabolite	Component	Source	Comments
Microtropis fokienensis (ncbitaxon:1089417)	root (BTO:0001188)	PubMed (17315960)

Roles Classification

Biological Roles:	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:	antitubercular agent A substance that kills or slows the growth of Mycobacterium tuberculosis and is used in the treatment of tuberculosis.

ChEBI Ontology

Outgoing Relation(s)
	1α-acetoxy-2α-hydroxy-6β,9β,15-tribenzoyloxy-β-dihydroagarofuran (CHEBI:65774) has role antitubercular agent (CHEBI:33231)
	1α-acetoxy-2α-hydroxy-6β,9β,15-tribenzoyloxy-β-dihydroagarofuran (CHEBI:65774) has role metabolite (CHEBI:25212)
	1α-acetoxy-2α-hydroxy-6β,9β,15-tribenzoyloxy-β-dihydroagarofuran (CHEBI:65774) is a acetate ester (CHEBI:47622)
	1α-acetoxy-2α-hydroxy-6β,9β,15-tribenzoyloxy-β-dihydroagarofuran (CHEBI:65774) is a benzoate ester (CHEBI:36054)
	1α-acetoxy-2α-hydroxy-6β,9β,15-tribenzoyloxy-β-dihydroagarofuran (CHEBI:65774) is a bridged compound (CHEBI:35990)
	1α-acetoxy-2α-hydroxy-6β,9β,15-tribenzoyloxy-β-dihydroagarofuran (CHEBI:65774) is a dihydroagarofuran sesquiterpenoid (CHEBI:71548)
	1α-acetoxy-2α-hydroxy-6β,9β,15-tribenzoyloxy-β-dihydroagarofuran (CHEBI:65774) is a organic heterotricyclic compound (CHEBI:26979)
	1α-acetoxy-2α-hydroxy-6β,9β,15-tribenzoyloxy-β-dihydroagarofuran (CHEBI:65774) is a secondary alcohol (CHEBI:35681)

IUPAC Name
(3R,5S,5aR,6R,7S,9R,9aS,10R)-6-(acetyloxy)-5a-[(benzoyloxy)methyl]-7-hydroxy-2,2,9-trimethyloctahydro-2H-3,9a-methano-1-benzoxepine-5,10-diyl dibenzoate

Synonym	Source
1α-acetoxy-2α-hydroxy-6β,9β,15-tribenzoyloxy-β-dihydroagarofuran	ChEBI

Registry Numbers	Sources
Reaxys:11042045	Reaxys

Citations