Molecule

Lissoclinotoxin A; Me ether

AlkaPlorer ID: AK014782

Synonym: 8,9-Dimethoxy-6-benzopentathiepinethanamine, Varacin

IUPAC Name: 2-(6,7-dimethoxy-1,2,3,4,5-benzopentathiepin-9-yl)ethanamine

SMILES: COC1=CC(CCN)=C2SSSSSC2=C1OC

InChI: InChI=1S/C10H13NO2S5/c1-12-7-5-6(3-4-11)9-10(8(7)13-2)15-17-18-16-14-9/h5H,3-4,11H2,1-2H3

InChIKey: HIKCOAGMCNIBMP-UHFFFAOYSA-N

PubChem CID: 179269

CAS: 134029-48-4

LOTUS: LTS0214204

SuperNatural Ⅲ: SN0126497

NPASS: NPC59661

COCONUT: CNP0246800

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

Molecule Weight: 339.55400000000014

TPSA？: 44.48

MolLogP？: 4.262400000000002

Number of H-Donors: 1

Number of H-Acceptors: 8

RingCount: 2

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Bacillus subtilis	Bacillus subtilis	IZ	20.0	mm	10.1021/np50116a015
Candida albicans	Candida albicans	Activity	nan	None	10.1016/s0960-894x(98)00066-3
Candida albicans	Candida albicans	IZ	14.0	mm	10.1021/acs.jnatprod.7b00575
Candida albicans	Candida albicans	IZ	20.0	mm	10.1021/np50116a015
Homo sapiens	HCT-116	IC90	0.05	ug.mL-1	10.1016/s0960-894x(98)00066-3
Homo sapiens	HCT-116	IC90	0.05	ug.mL-1	10.1021/acs.jnatprod.7b00575
Homo sapiens	MCF7	IC50	1.69	nM	10.1021/acs.jnatprod.7b00575
Homo sapiens	MIA PaCa-2	IC50	1.8	nM	10.1021/acs.jnatprod.7b00575
Homo sapiens	p53-binding protein Mdm-2	Activity	nan	None	10.1016/j.bmc.2008.10.024
Homo sapiens	p53-binding protein Mdm-2	IC50	295000.0	nM	10.1016/j.bmc.2008.10.024
Homo sapiens	PC-3	IC50	0.6	nM	10.1021/acs.jnatprod.7b00575