Molecule

179523-38-7

AlkaPlorer ID: AK013979

Synonym: '', '11,19-Dideoxyfistularin-3'

IUPAC Name: (5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]ethyl]phenoxy]propyl]-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)NCCCOC1=C(Br)C=C(CCNC(=O)C3=NO[C@]4(C=C(Br)C(OC)=C(Br)[C@@H]4O)C3)C=C1Br)=NO2

InChI: InChI=1S/C31H30Br6N4O9/c1-46-24-17(34)10-30(26(42)21(24)36)12-19(40-49-30)28(44)38-5-3-7-48-23-15(32)8-14(9-16(23)33)4-6-39-29(45)20-13-31(50-41-20)11-18(35)25(47-2)22(37)27(31)43/h8-11,26-27,42-43H,3-7,12-13H2,1-2H3,(H,38,44)(H,39,45)/t26-,27-,30+,31+/m0/s1

InChIKey: SYYVXQOWLOEXDU-TUXGATLDSA-N

Reference

Bioactive Brominated Metabolites from the Red Sea Sponge <i>Suberea mollis</i>

PubChem CID: 44587506

LOTUS: LTS0072985

SuperNatural Ⅲ: SN0359086-01

NPASS: NPC202866

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
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

Properties Information

Molecule Weight: 1082.024

TPSA？: 169.53

MolLogP？: 5.598000000000005

Number of H-Donors: 4

Number of H-Acceptors: 11

RingCount: 5

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	HeLa	EC50	2600.0	nM	10.1016/j.ejmech.2014.02.063
Klebsiella pneumoniae	Klebsiella pneumoniae	Activity	nan	None	10.1021/np800142n
Pseudomonas aeruginosa	Pseudomonas aeruginosa	Activity	nan	None	10.1021/np800142n
Staphylococcus aureus	Staphylococcus aureus	Activity	nan	None	10.1021/np800142n