Varacin A; 3-S-Oxide
AlkaPlorer ID: AK317384
Synonym: Varacin C
IUPAC Name: 2-(4,5-dimethoxy-1-oxo-1lambda4,2,3-benzotrithiol-7-yl)ethanamine
Structure
SMILES: COC1=CC(CCN)=C2C(=C1OC)SSS2=O
InChI: InChI=1S/C10H13NO3S3/c1-13-7-5-6(3-4-11)10-9(8(7)14-2)15-16-17(10)12/h5H,3-4,11H2,1-2H3
InChIKey: MPXUQNNQMHRHJD-UHFFFAOYSA-N
Reference
Varacin and Three New Marine Antimicrobial Polysulfides from the Far-Eastern Ascidian Polycitorsp.
PubChem CID: 10334480
LOTUS: LTS0215970
COCONUT: CNP0223596.1
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Polycitor | Polycitoridae | Aplousobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 291.41900000000004
TPSA？: 61.55
MolLogP？: 1.9815
Number of H-Donors: 1
Number of H-Acceptors: 6
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HT-29 | IC50 | 2.4 | nM | 10.1021/acs.jnatprod.7b00575 |
| Homo sapiens | MDA-MB-231 | IC50 | 2.4 | nM | 10.1021/acs.jnatprod.7b00575 |
| Homo sapiens | MIA PaCa-2 | IC50 | 2.4 | nM | 10.1021/acs.jnatprod.7b00575 |
| Homo sapiens | PC-3 | IC50 | 2.4 | nM | 10.1021/acs.jnatprod.7b00575 |
| Homo sapiens | UMUC3 | IC50 | 2.4 | nM | 10.1021/acs.jnatprod.7b00575 |