Lissoclibadin 3
AlkaPlorer ID: AK059350
Synonym: None
IUPAC Name: 2-[6-[2-(dimethylamino)ethyl]-3,4,8,9-tetramethoxy-2,7-bis(methylsulfanyl)thianthren-1-yl]-N,N-dimethylethanamine
Structure
SMILES: COC1=C(SC)C(CCN(C)C)=C2SC3=C(SC2=C1OC)C(CCN(C)C)=C(SC)C(OC)=C3OC
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
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: 570.8680000000002
TPSA？: 43.400000000000006
MolLogP？: 5.988800000000007
Number of H-Donors: 0
Number of H-Acceptors: 10
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HCT-15 | IC50 | 13200.0 | nM | 10.1021/acs.jnatprod.6b01051 |
| Homo sapiens | HeLa S3 | IC50 | 16000.0 | nM | 10.1021/acs.jnatprod.6b01051 |
| Homo sapiens | MCF7 | IC50 | nan | None | 10.1021/acs.jnatprod.6b01051 |
| Homo sapiens | NCI-H28 | IC50 | nan | None | 10.1021/acs.jnatprod.6b01051 |
| None | NON-PROTEIN TARGET | EC50 | 340.0 | nM | 10.1021/np060593c |