Lissoclibadin 1
AlkaPlorer ID: AK020829
Synonym: None
IUPAC Name: 2-[14,19-bis[2-(dimethylamino)ethyl]-6,7,11,12,21,22-hexamethoxy-5,13,20-tris(methylsulfanyl)-2,9,16,17-tetrathiatetracyclo[16.4.0.03,8.010,15]docosa-1(22),3,5,7,10,12,14,18,20-nonaen-4-yl]-N,N-dimethylethanamine
Structure
SMILES: COC1=C(OC)C2=C(SSC3=C(CCN(C)C)C(SC)=C(OC)C(OC)=C3SC3=C(OC)C(OC)=C(SC)C(CCN(C)C)=C3S2)C(CCN(C)C)=C1SC
InChI: InChI=1S/C39H57N3O6S7/c1-40(2)19-16-22-31(49-13)25(43-7)28(46-10)37-34(22)52-38-29(47-11)26(44-8)32(50-14)23(17-20-41(3)4)35(38)54-55-36-24(18-21-42(5)6)33(51-15)27(45-9)30(48-12)39(36)53-37/h16-21H2,1-15H3
InChIKey: SYYGQWWWVKVZAF-UHFFFAOYSA-N
Reference
PubChem CID: 11480314
LOTUS: LTS0117443
SuperNatural Ⅲ: SN0062492-01
NPASS: NPC257143
COCONUT: CNP0207907
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: 888.3689999999995
TPSA？: 65.10000000000001
MolLogP？: 10.170599999999997
Number of H-Donors: 0
Number of H-Acceptors: 16
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HCT-15 | Activity | 11.0 | % | 10.1021/acs.jnatprod.6b01051 |
| Homo sapiens | HCT-15 | Activity | 37.0 | % | 10.1021/acs.jnatprod.6b01051 |
| Homo sapiens | HCT-15 | Activity | 40.0 | % | 10.1021/acs.jnatprod.6b01051 |
| Homo sapiens | HCT-15 | Activity | 43.0 | % | 10.1021/acs.jnatprod.6b01051 |
| Homo sapiens | HCT-15 | Activity | nan | None | 10.1021/acs.jnatprod.6b01051 |
| Homo sapiens | HCT-15 | IC50 | 4000.0 | nM | 10.1021/acs.jnatprod.6b01051 |
| Homo sapiens | HCT-15 | TGI | 60.0 | % | 10.1021/acs.jnatprod.6b01051 |
| Homo sapiens | HCT-15 | TGI | nan | None | 10.1021/acs.jnatprod.6b01051 |
| Homo sapiens | HeLa S3 | Activity | nan | None | 10.1021/acs.jnatprod.6b01051 |
| Homo sapiens | HeLa S3 | IC50 | 6300.0 | nM | 10.1021/acs.jnatprod.6b01051 |
| Homo sapiens | MCF7 | Activity | nan | None | 10.1021/acs.jnatprod.6b01051 |
| Homo sapiens | MCF7 | IC50 | 7600.0 | nM | 10.1021/acs.jnatprod.6b01051 |
| Homo sapiens | NCI-H28 | Activity | nan | None | 10.1021/acs.jnatprod.6b01051 |
| Homo sapiens | NCI-H28 | IC50 | 7100.0 | nM | 10.1021/acs.jnatprod.6b01051 |
| Mus musculus | Mus musculus | Activity | nan | None | 10.1021/acs.jnatprod.6b01051 |
| None | NON-PROTEIN TARGET | EC50 | 200.0 | nM | 10.1021/np060593c |