Molecule

Lissoclibadin 2

AlkaPlorer ID: AK020845

Synonym: None

IUPAC Name: 2-[4-[2-(dimethylamino)ethyl]-1,2,7,8-tetramethoxy-3,9-bis(methylsulfanyl)benzo[c][1,2,5]benzotrithiepin-10-yl]-N,N-dimethylethanamine

Structure

SMILES: COC1=C(SC)C(CCN(C)C)=C2SC3=C(OC)C(OC)=C(SC)C(CCN(C)C)=C3SSC2=C1OC

InChI: InChI=1S/C26H38N2O4S5/c1-27(2)13-11-15-21(33-9)18(30-6)20(32-8)26-23(15)35-25-19(31-7)17(29-5)22(34-10)16(12-14-28(3)4)24(25)36-37-26/h11-14H2,1-10H3

InChIKey: MGWYCLOYGLKCFF-UHFFFAOYSA-N

Reference

Cytotoxicity of Lissoclibadins and Lissoclinotoxins, Isolated from a Tropical Ascidian Lissoclinum cf. badium, against Human Solid-Tumor-Derived Cell Lines

PubChem CID: 11657934

LOTUS: LTS0032846

SuperNatural Ⅲ: SN0225346

NPASS: NPC191200

COCONUT: CNP0360951

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Lissoclinum	Didemnidae	Aplousobranchia	Ascidiacea	Chordata	Metazoa	Eukaryota
Lissoclinum badium	Lissoclinum	Didemnidae	Aplousobranchia	Ascidiacea	Chordata	Metazoa	Eukaryota
None	Lissoclinum	Didemnidae	Aplousobranchia	Ascidiacea	Chordata	Metazoa	Eukaryota

Properties Information

Molecule Weight: 602.9350000000002

TPSA？: 43.400000000000006

MolLogP？: 6.988300000000009

Number of H-Donors: 0

Number of H-Acceptors: 11

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Cricetulus griseus	V79	IC50	210.0	nM	10.1021/acs.jnatprod.7b00575
Homo sapiens	ACHN	IC50	240.0	nM	10.1021/acs.jnatprod.7b00575
Homo sapiens	DLD-1	IC50	100.0	nM	10.1021/acs.jnatprod.7b00575
Homo sapiens	HCT-116	IC50	140.0	nM	10.1021/acs.jnatprod.7b00575
Homo sapiens	HL-60	IC50	80.0	nM	10.1021/acs.jnatprod.7b00575
Homo sapiens	MDA-MB-231	IC50	200.0	nM	10.1021/acs.jnatprod.7b00575
Homo sapiens	NCI-H460	IC50	270.0	nM	10.1021/acs.jnatprod.7b00575
Mucor hiemalis	Mucor hiemalis	IZ	13.8	mm	10.1021/np060593c
Ruegeria atlantica	Ruegeria atlantica	IZ	28.2	mm	10.1021/acs.jnatprod.7b00575
None	NON-PROTEIN TARGET	EC50	80.0	nM	10.1021/np060593c