lissoclibadin 3 (CHEBI:66581)

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CHEBI:66581 - lissoclibadin 3

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ChEBI ID	CHEBI:66581
ChEBI Name	lissoclibadin 3
Stars
Definition	A member of the class of thianthrenes that is thianthrene substituted by methoxy groups at positions 3, 4, 8 and 9, methylsulfanyl groups at positions 2 and 7 and 2-(dimethylamino)ethyl groups at positions 1 and 6. Isolated from the ascidian Lissoclinum badium, it exhibits cytotoxicity against human cancer cells.
Last Modified	27 November 2014
Downloads	Molfile

Formula	C26H38N2O4S4
Net Charge	0
Average Mass	570.868
Monoisotopic Mass	570.17144
SMILES	COc1c(OC)c2c(c(CCN(C)C)c1SC)Sc1c(OC)c(OC)c(SC)c(CCN(C)C)c1S2
InChI	InChI=1S/C26H38N2O4S4/c1-27(2)13-11-15-21(33-9)17(29-5)19(31-7)25-23(15)35-26-20(32-8)18(30-6)22(34-10)16(24(26)36-25)12-14-28(3)4/h11-14H2,1-10H3
InChIKey	DDNBLGHDDGIIFX-UHFFFAOYSA-N

Species of Metabolite	Component	Source	Comments
Lissoclinum badium (ncbitaxon:322848)	-	PubMed (17268087)

Roles Classification

Chemical Role:	Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:	marine metabolite Any metabolite produced during a metabolic reaction in marine macro- and microorganisms. animal metabolite Any eukaryotic metabolite produced during a metabolic reaction in animals that include diverse creatures from sponges, insects to mammals.
Application:	antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms.

ChEBI Ontology

Outgoing Relation(s)
	lissoclibadin 3 (CHEBI:66581) has role animal metabolite (CHEBI:75767)
	lissoclibadin 3 (CHEBI:66581) has role antineoplastic agent (CHEBI:35610)
	lissoclibadin 3 (CHEBI:66581) has role marine metabolite (CHEBI:76507)
	lissoclibadin 3 (CHEBI:66581) is a aromatic ether (CHEBI:35618)
	lissoclibadin 3 (CHEBI:66581) is a aryl sulfide (CHEBI:35683)
	lissoclibadin 3 (CHEBI:66581) is a tertiary amino compound (CHEBI:50996)
	lissoclibadin 3 (CHEBI:66581) is a thianthrenes (CHEBI:64513)

IUPAC Name
2,2'-[3,4,8,9-tetramethoxy-2,7-bis(methylsulfanyl)thianthrene-1,6-diyl]bis(N,N-dimethylethanamine)

Synonyms	Source
3,4,8,9-tetramethoxy-N₁,N₁,N₆,N₆-tetramethyl-2,7-bis(methylthio)-1,6-thianthrenediethanamine	ChEBI
Lissoclinotoxin E	ChEBI

Registry Numbers	Sources
Reaxys:9528972	Reaxys

Citations