Molecule

Aeroplysinin 1

AlkaPlorer ID: AK013999

Synonym: '', '28656-91-9', '30951-40-7', '52153-47-6', 'Zamamistatin'

IUPAC Name: 2-[(1S,6R)-3,5-dibromo-1,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl]acetonitrile

SMILES: COC1=C(Br)[C@H](O)[C@](O)(CC#N)C=C1Br

InChI: InChI=1S/C9H9Br2NO3/c1-15-7-5(10)4-9(14,2-3-12)8(13)6(7)11/h4,8,13-14H,2H2,1H3/t8-,9-/m0/s1

InChIKey: BGYNLOSBKBOJJD-IUCAKERBSA-N

PubChem CID: 100308

CAS: 28656-91-9

LOTUS: LTS0198927

SuperNatural Ⅲ: SN0025235-03

NPASS: NPC159547

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Aplysina aerophoba	Aplysina	Aplysinidae	Verongiida	Demospongiae	Porifera	Metazoa	Eukaryota
Castela tortuosa	Castela	Simaroubaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Thermococcus acidaminovorans	Thermococcus	Thermococcaceae	Thermococcales	Thermococci	Euryarchaeota	None	Archaea
Brassica rapa	Brassica	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Ceroplastes floridensis	Ceroplastes	Coccidae	Hemiptera	Insecta	Arthropoda	Metazoa	Eukaryota
Fallopia convolvulus	Fallopia	Polygonaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Thymus camphoratus	Thymus	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Briareum excavatum	Briareum	Briareidae	Scleralcyonacea	Anthozoa	Cnidaria	Metazoa	Eukaryota
Lophosoria quadripinnata	Lophosoria	Dicksoniaceae	Cyatheales	Polypodiopsida	Streptophyta	Viridiplantae	Eukaryota
Aplysina cavernicola	Aplysina	Aplysinidae	Verongiida	Demospongiae	Porifera	Metazoa	Eukaryota
Cissampelos fasciculata	Cissampelos	Menispermaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Lepidium draba	Lepidium	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Mycena megaspora	Mycena	Mycenaceae	Agaricales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota

Molecule Weight: 338.983

TPSA？: 73.47999999999999

MolLogP？: 1.53738

Number of H-Donors: 2

Number of H-Acceptors: 4

RingCount: 1

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	SU.86.86	Activity	20.0	%	10.1016/j.bmc.2019.115279
Klebsiella pneumoniae	Klebsiella pneumoniae	IZ	7.0	mm	10.1021/np800142n
Pseudomonas aeruginosa	Pseudomonas aeruginosa	IZ	11.0	mm	10.1021/np800142n
Staphylococcus aureus	Staphylococcus aureus	IZ	9.0	mm	10.1021/np800142n
None	ADMET	IC50	29000.0	nM	10.1016/j.bmc.2007.05.011
None	NON-PROTEIN TARGET	IC50	700.0	nM	10.1021/np960167z
None	NON-PROTEIN TARGET	IC50	1100.0	nM	10.1021/np960167z
None	NON-PROTEIN TARGET	IC50	2000.0	nM	10.1021/np960167z
None	NON-PROTEIN TARGET	IC50	2800.0	nM	10.1021/np960167z
None	NON-PROTEIN TARGET	IC50	3500.0	nM	10.1021/np960167z
None	NON-PROTEIN TARGET	IC50	5400.0	nM	10.1021/np960167z
None	NON-PROTEIN TARGET	IC50	5600.0	nM	10.1021/np960167z
None	NON-PROTEIN TARGET	IC50	6200.0	nM	10.1021/np960167z
None	NON-PROTEIN TARGET	IC50	7500.0	nM	10.1021/np960167z
None	NON-PROTEIN TARGET	IC50	8200.0	nM	10.1021/np960167z
None	NON-PROTEIN TARGET	IC50	8900.0	nM	10.1021/np960167z
None	NON-PROTEIN TARGET	IC50	18800.0	nM	10.1021/np960167z
None	NON-PROTEIN TARGET	IC50	27500.0	nM	10.1021/np960167z
None	NON-PROTEIN TARGET	IC50	37000.0	nM	10.1021/np960167z
None	Unchecked	MIC	2000.0	nM	10.1016/j.bmc.2007.05.011
None	Unchecked	Ratio	14.0	None	10.1016/j.bmc.2007.05.011