Topsentin A; 6-Bromo, 13,14-dihydro
AlkaPlorer ID: AK316169
Synonym: Dihydrodeoxybromotopsentin, Spongotine B
IUPAC Name: (6-bromo-1H-indol-3-yl)-[5-(1H-indol-3-yl)-4,5-dihydro-1H-imidazol-2-yl]methanone
Structure
SMILES: O=C(C1=NCC(C2=CNC3=CC=CC=C23)N1)C1=CNC2=C1C=CC(Br)=C2
InChI: InChI=1S/C20H15BrN4O/c21-11-5-6-13-15(9-23-17(13)7-11)19(26)20-24-10-18(25-20)14-8-22-16-4-2-1-3-12(14)16/h1-9,18,22-23H,10H2,(H,24,25)
InChIKey: CIFUWIGYZJXRFR-UHFFFAOYSA-N
Reference
PubChem CID: 16104848
CAS: 941298-00-6
LOTUS: LTS0024619
NPASS: NPC473218
COCONUT: CNP0139844.1
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Topsentia | None | Suberitida | Demospongiae | Porifera | Metazoa | Eukaryota |
| None | Spongosorites | Halichondriidae | Suberitida | Demospongiae | Porifera | Metazoa | Eukaryota |
| None | Spongosorites | Halichondriidae | Suberitida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 407.2710000000001
TPSA？: 73.03999999999999
MolLogP？: 4.337400000000002
Number of H-Donors: 3
Number of H-Acceptors: 3
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Enterobacter cloacae | Enterobacter cloacae | MIC | 25.0 | ug.mL-1 | 10.1021/np060206z |
| Enterococcus faecium | Enterococcus faecium | MIC | 25.0 | ug.mL-1 | 10.1021/np060206z |
| Escherichia coli | Escherichia coli | MIC | 25.0 | ug.mL-1 | 10.1021/np060206z |
| Homo sapiens | A549 | ED50 | 30.0 | ug ml-1 | 10.1021/np060206z |
| Homo sapiens | HCT-15 | ED50 | 30.0 | ug ml-1 | 10.1021/np060206z |
| Homo sapiens | SK-MEL-2 | ED50 | 30.0 | ug ml-1 | 10.1021/np060206z |
| Homo sapiens | SK-OV-3 | ED50 | 30.0 | ug ml-1 | 10.1021/np060206z |
| Homo sapiens | XF498 | ED50 | 30.0 | ug ml-1 | 10.1021/np060206z |
| Klebsiella aerogenes | Klebsiella aerogenes | MIC | 25.0 | ug.mL-1 | 10.1021/np060206z |
| Klebsiella oxytoca | Klebsiella oxytoca | MIC | 25.0 | ug.mL-1 | 10.1021/np060206z |
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | MIC | 25.0 | ug.mL-1 | 10.1021/np060206z |
| Salmonella enterica subsp. enterica serovar Typhimurium | Salmonella typhimurium | MIC | 25.0 | ug.mL-1 | 10.1021/np060206z |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 25.0 | ug.mL-1 | 10.1021/np060206z |
| Streptococcus pyogenes | Streptococcus pyogenes | MIC | 25.0 | ug.mL-1 | 10.1021/np060206z |