11-Oxoaerothionin
AlkaPlorer ID: AK000938
Synonym: '', '11-Oxoaerothionin', '73622-23-8'
IUPAC Name: (5R,6S)-7,9-dibromo-N-[4-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-3-oxobutyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
Structure
SMILES: COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCC(=O)CNC(=O)C1=NO[C@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)C1)=NO2
InChI: InChI=1S/C24H24Br4N4O9/c1-38-17-11(25)5-23(19(34)15(17)27)7-13(31-40-23)21(36)29-4-3-10(33)9-30-22(37)14-8-24(41-32-14)6-12(26)18(39-2)16(28)20(24)35/h5-6,19-20,34-35H,3-4,7-9H2,1-2H3,(H,29,36)(H,30,37)/t19-,20+,23+,24-/m1/s1
InChIKey: LPBNXOLVSVGFDX-CDPNLFKUSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aplysina lacunosa | Aplysina | Aplysinidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 832.0910000000002
TPSA？: 177.36999999999998
MolLogP？: 2.0206
Number of H-Donors: 4
Number of H-Acceptors: 11
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Escherichia coli | Escherichia coli | MIC | 10.0 | ug.mL-1 | 10.1021/np50085a031 |
| Homo sapiens | CCRF-CEM | IC50 | 3.5 | ug.mL-1 | 10.1021/np50085a031 |
| Homo sapiens | HCT-116 | IC50 | 10.0 | ug.mL-1 | 10.1021/np50085a031 |
| Homo sapiens | MCF7 | IC50 | 20.0 | ug.mL-1 | 10.1021/np50085a031 |
| Homo sapiens | SK-MEL-5 | IC50 | 10.0 | ug.mL-1 | 10.1021/np50085a031 |
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | MIC | 30.0 | ug.mL-1 | 10.1021/np50085a031 |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 30.0 | ug.mL-1 | 10.1021/np50085a031 |