2alpha-acetoxy-1alpha-hydroxy-6beta,9beta,15-tribenzoyloxy-beta-dihydroagarofuran (CHEBI:65775)

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

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ChEBI ID	CHEBI:65775
ChEBI Name	2α-acetoxy-1α-hydroxy-6β,9β,15-tribenzoyloxy-β-dihydroagarofuran
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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
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](O)[C@@H](OC(C)=O)C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccccc1
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

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

Roles Classification

Biological Roles:	metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. antitubercular agent A substance that kills or slows the growth of Mycobacterium tuberculosis and is used in the treatment of tuberculosis.
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)
	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 Numbers	Sources
Reaxys:11042046	Reaxys

Citations