15-acetoxyorbiculin G (CHEBI:65364)

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CHEBI:65364 - 15-acetoxyorbiculin G

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ChEBI ID	CHEBI:65364
ChEBI Name	15-acetoxyorbiculin G
Stars
Definition	A dihydroagarofuran sesquiterpenoid that is the 15-acetoxy derivative of orbiculin G. It is isolated from Microtropis japonica and exhibits antitubercular activity.
Last Modified	19 April 2013
Downloads	Molfile

Formula	C40H42O11
Net Charge	0
Average Mass	698.765
Monoisotopic Mass	698.27271
SMILES	[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(=O)c4ccccc4)C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccccc1
InChI	InChI=1S/C40H42O11/c1-24-21-31(48-35(43)27-15-9-6-10-16-27)34(47-26(3)42)39(23-46-25(2)41)32(49-36(44)28-17-11-7-12-18-28)22-30-33(40(24,39)51-38(30,4)5)50-37(45)29-19-13-8-14-20-29/h6-20,24,30-34H,21-23H2,1-5H3/t24-,30-,31+,32+,33-,34+,39-,40-/m1/s1
InChIKey	YOWBCRNBOMRTPW-NPIRVHPYSA-N

Species of Metabolite	Component	Source	Comments
Microtropis japonica (ncbitaxon:1089418)	stem (BTO:0001300)	PubMed (18471021)

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)
	15-acetoxyorbiculin G (CHEBI:65364) has functional parent orbiculin G (CHEBI:66828)
	15-acetoxyorbiculin G (CHEBI:65364) has role antitubercular agent (CHEBI:33231)
	15-acetoxyorbiculin G (CHEBI:65364) has role metabolite (CHEBI:25212)
	15-acetoxyorbiculin G (CHEBI:65364) is a benzoate ester (CHEBI:36054)
	15-acetoxyorbiculin G (CHEBI:65364) is a bridged compound (CHEBI:35990)
	15-acetoxyorbiculin G (CHEBI:65364) is a cyclic ether (CHEBI:37407)
	15-acetoxyorbiculin G (CHEBI:65364) is a dihydroagarofuran sesquiterpenoid (CHEBI:71548)
	15-acetoxyorbiculin G (CHEBI:65364) is a organic heterotricyclic compound (CHEBI:26979)

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

Registry Numbers	Sources
Reaxys:18842487	Reaxys

Citations