Molecule

Lissoclinotoxin A; 6-O-De-Me, 7-Me ether, N,N-di-Me

AlkaPlorer ID: AK090840

Synonym: 9-[2-(Dimethylamino)ethyl]-7-methoxy-6-benzopentathiepinol, Isolissoclinotoxin B, Lissoclibadin 14

IUPAC Name: 9-[2-(dimethylamino)ethyl]-7-methoxy-1,2,3,4,5-benzopentathiepin-6-ol

SMILES: COC1=CC(CCN(C)C)=C2SSSSSC2=C1O

InChI: InChI=1S/C11H15NO2S5/c1-12(2)5-4-7-6-8(14-3)9(13)11-10(7)15-17-19-18-16-11/h6,13H,4-5H2,1-3H3

InChIKey: GDCGVOKHENOREK-UHFFFAOYSA-N

PubChem CID: 44588489

CAS: 1103634-52-1

NPASS: NPC296858

COCONUT: CNP0355148

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

Molecule Weight: 353.5810000000001

TPSA？: 32.7

MolLogP？: 4.562300000000003

Number of H-Donors: 1

Number of H-Acceptors: 8

RingCount: 2

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Cricetulus griseus	V79	IC50	250.0	nM	10.1021/acs.jnatprod.7b00575
Homo sapiens	HCT-15	IC50	4200.0	nM	10.1021/acs.jnatprod.6b01051
Homo sapiens	HeLa S3	IC50	5900.0	nM	10.1021/acs.jnatprod.6b01051
Homo sapiens	MCF7	IC50	6400.0	nM	10.1021/acs.jnatprod.6b01051
Homo sapiens	NCI-H28	IC50	6400.0	nM	10.1021/acs.jnatprod.6b01051
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	58600.0	nM	10.1016/j.bmc.2008.10.024
Mus musculus	L1210	IC50	640.0	nM	10.1021/acs.jnatprod.7b00575
None	ADMET	Activity	nan	None	10.1016/j.bmc.2008.10.024