Molecule

172723-35-2

AlkaPlorer ID: AK060935

Synonym: 'Aerophobin 1', ''

IUPAC Name: (5S,6R)-7,9-dibromo-6-hydroxy-N-[2-(1H-imidazol-5-yl)ethyl]-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)NCCC1=CN=CN1)=NO2

InChI: InChI=1S/C15H16Br2N4O4/c1-24-12-9(16)4-15(13(22)11(12)17)5-10(21-25-15)14(23)19-3-2-8-6-18-7-20-8/h4,6-7,13,22H,2-3,5H2,1H3,(H,18,20)(H,19,23)/t13-,15+/m0/s1

InChIKey: MDUQIEXQKMPARD-DZGCQCFKSA-N

Reference

Chemistry of Verongida Sponges. 10. Secondary Metabolite Composition of the Caribbean Sponge <i>Verongula</i> <i>gigantea</i>

PubChem CID: 10050645

CAS: 87075-24-9

LOTUS: LTS0198780

NPASS: NPC30748

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Aplysina lacunosa	Aplysina	Aplysinidae	Verongiida	Demospongiae	Porifera	Metazoa	Eukaryota

Properties Information

Molecule Weight: 476.1250000000002

TPSA？: 108.83

MolLogP？: 1.4897

Number of H-Donors: 3

Number of H-Acceptors: 6

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Bos taurus	Alpha-chymotrypsin	Inhibition	None	%	10.1021/acs.jnatprod.9b01286