complestatin A (CHEBI:65655)

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CHEBI:65655 - complestatin A

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ChEBI ID	CHEBI:65655
ChEBI Name	complestatin A
Stars
Definition	A heterodetic cyclic peptide that is chloropeptin II in which the indole moiety is oxidised to the corresponding 2-oxindole. It is a HIV-1 integrase inhibitor isolated from Streptomyces.
Last Modified	10 October 2012
Downloads	Molfile

Formula	C61H45Cl6N7O16
Net Charge	0
Average Mass	1344.782
Monoisotopic Mass	1341.10539
SMILES	[H][C@@]12NC(=O)[C@@H](c3cc(Cl)c(O)c(Cl)c3)NC(=O)[C@H](NC(=O)C(=O)c3cc(Cl)c(O)c(Cl)c3)CC3C(=O)Nc4cc(ccc43)-c3cc1cc(c3O)Oc1ccc(cc1)C[C@@]([H])(C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1)N(C)C(=O)[C@@H](c1cc(Cl)c(O)c(Cl)c1)NC2=O
InChI	InChI=1S/C61H45Cl6N7O16/c1-74-43(56(83)73-48(61(88)89)24-4-7-30(75)8-5-24)12-23-2-9-31(10-3-23)90-44-21-26-13-33(50(44)77)25-6-11-32-34(54(81)68-41(32)20-25)22-42(69-59(86)49(76)29-18-39(66)53(80)40(67)19-29)55(82)70-46(27-14-35(62)51(78)36(63)15-27)57(84)71-45(26)58(85)72-47(60(74)87)28-16-37(64)52(79)38(65)17-28/h2-11,13-21,34,42-43,45-48,75,77-80H,12,22H2,1H3,(H,68,81)(H,69,86)(H,70,82)(H,71,84)(H,72,85)(H,73,83)(H,88,89)/t34?,42-,43+,45-,46-,47-,48-/m1/s1
InChIKey	ZFUGTFLRENMBAG-HYTWXIRXSA-N

Species of Metabolite	Component	Source	Comments
Streptomyces sp. (ncbitaxon:1931)	-	PubMed (11473415)

Roles Classification

Chemical Role:	Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:	metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. HIV-1 integrase inhibitor An inhibitor of HIV-1 integrase, an enzyme required for the integration of the genetic material of the retrovirus into the DNA of the infected cells.

ChEBI Ontology

Outgoing Relation(s)
	complestatin A (CHEBI:65655) has role HIV-1 integrase inhibitor (CHEBI:67268)
	complestatin A (CHEBI:65655) has role metabolite (CHEBI:25212)
	complestatin A (CHEBI:65655) is a cyclic ether (CHEBI:37407)
	complestatin A (CHEBI:65655) is a heterodetic cyclic peptide (CHEBI:24533)
	complestatin A (CHEBI:65655) is a indoles (CHEBI:24828)
	complestatin A (CHEBI:65655) is a organochlorine compound (CHEBI:36683)
	complestatin A (CHEBI:65655) is a polyphenol (CHEBI:26195)

Synonym	Source
neuroprotectin A	ChEBI

Registry Numbers	Sources
Reaxys:8894875	Reaxys

Citations