desacetylpyramidaglain D (CHEBI:65748)

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CHEBI:65748 - desacetylpyramidaglain D

ChEBI ID	CHEBI:65748
ChEBI Name	desacetylpyramidaglain D
Stars
Definition	A flavagline with a cyclopenta[bc]benzopyran skeleton isolated from the leaves of Aglaia forbesii. It exhibits antitubercular and antiviral activity.
Last Modified	2 January 2013
Downloads	Molfile

Formula	C38H40N2O8
Net Charge	0
Average Mass	652.744
Monoisotopic Mass	652.27847
SMILES	[H][C@]1(C(=O)NCCCCNC(=O)c2ccccc2)[C@]([H])(c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(OC)cc(OC)c3[C@@]1(O)[C@H]2O
InChI	InChI=1S/C38H40N2O8/c1-45-27-18-16-26(17-19-27)38-31(24-12-6-4-7-13-24)33(35(42)40-21-11-10-20-39-34(41)25-14-8-5-9-15-25)37(44,36(38)43)32-29(47-3)22-28(46-2)23-30(32)48-38/h4-9,12-19,22-23,31,33,36,43-44H,10-11,20-21H2,1-3H3,(H,39,41)(H,40,42)/t31-,33+,36+,37-,38-/m0/s1
InChIKey	XFSOIGVOVJTBKR-ISCMDCNBSA-N

Species of Metabolite	Component	Source	Comments
Aglaia forbesii (ncbitaxon:306504)	leaf (BTO:0000713)	PubMed (17707871)

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.

antiviral agent A substance that destroys or inhibits replication of viruses.

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)
	desacetylpyramidaglain D (CHEBI:65748) has role antitubercular agent (CHEBI:33231)
	desacetylpyramidaglain D (CHEBI:65748) has role antiviral agent (CHEBI:22587)
	desacetylpyramidaglain D (CHEBI:65748) has role metabolite (CHEBI:25212)
	desacetylpyramidaglain D (CHEBI:65748) is a benzamides (CHEBI:22702)
	desacetylpyramidaglain D (CHEBI:65748) is a bridged compound (CHEBI:35990)
	desacetylpyramidaglain D (CHEBI:65748) is a flavagline (CHEBI:71504)
	desacetylpyramidaglain D (CHEBI:65748) is a methoxybenzenes (CHEBI:51683)
	desacetylpyramidaglain D (CHEBI:65748) is a secondary alcohol (CHEBI:35681)
	desacetylpyramidaglain D (CHEBI:65748) is a tertiary alcohol (CHEBI:26878)

IUPAC Name
(2R,3R,4S,5R,10R)-N-[4-(benzoylamino)butyl]-5,10-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-3-phenyl-2,3,4,5-tetrahydro-2,5-methano-1-benzoxepine-4-carboxamide

Registry Numbers	Sources
Reaxys:15836653	Reaxys

Citations