Molecule

Aeruginosin GE730

AlkaPlorer ID: AK013394

Synonym: None

IUPAC Name: (2S,3aS,6R,7aS)-N-[4-(diaminomethylideneamino)butyl]-1-[(2R,3S)-2-[[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

Structure

SMILES: CC[C@H](C)[C@@H](N=C(O)[C@H](O)CC1=CC(Br)=C(O)C(Br)=C1)C(=O)N1[C@H](C(O)=NCCCCNC(=N)N)C[C@@H]2CC[C@@H](O)C[C@@H]21

InChI: InChI=1S/C29H44Br2N6O6/c1-3-15(2)24(36-27(42)23(39)12-16-10-19(30)25(40)20(31)11-16)28(43)37-21-14-18(38)7-6-17(21)13-22(37)26(41)34-8-4-5-9-35-29(32)33/h10-11,15,17-18,21-24,38-40H,3-9,12-14H2,1-2H3,(H,34,41)(H,36,42)(H4,32,33,35)/t15-,17-,18+,21-,22-,23+,24+/m0/s1

InChIKey: HLHFYIIZYTUCEC-GPSFYHMWSA-N

Reference

Bromine- and Chlorine-Containing Aeruginosins from <i>Microcystis aeruginosa</i> Bloom Material Collected in Kibbutz Geva, Israel

PubChem CID: 71452508

LOTUS: LTS0241969

NPASS: NPC246591

{

NPAtlas: NPA000351

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Microcystis aeruginosa	Microcystis	Microcystaceae	Chroococcales	Cyanophyceae	Cyanobacteriota	None	Bacteria

Properties Information

Molecule Weight: 732.5149999999995

TPSA？: 208.08

MolLogP？: 3.5420700000000016

Number of H-Donors: 8

Number of H-Acceptors: 7

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
None	Unchecked	IC50	2300.0	nM	10.1021/np3005612
None	Unchecked	IC50	12900.0	nM	10.1021/np3005612