Molecule

petrosamine B

AlkaPlorer ID: AK003879

Synonym: None

IUPAC Name: 16-bromo-8-hydroxy-5,10,10-trimethyl-20-aza-5,10-diazoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,8,13(21),14(19),15,17-nonaen-12-one;2,2,2-trifluoroacetate

Structure

SMILES: C[N+]1=CC2=C(C=C1)C3=NC4=C(C=C(C=C4)Br)C5=C3C(=C2O)[N+](CC5=O)(C)C.C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-]

InChI: InChI=1S/C21H17BrN3O2.2C2HF3O2/c1-24-7-6-12-14(9-24)21(27)20-18-17(16(26)10-25(20,2)3)13-8-11(22)4-5-15(13)23-19(12)18;2*3-2(4,5)1(6)7/h4-9H,10H2,1-3H3;2*(H,6,7)/q+1;;/p-1

InChIKey: AAZGVDJYPUACHB-UHFFFAOYSA-M

Reference

Petrosamine B, an Inhibitor of the Helicobacter pylori Enzyme Aspartyl Semialdehyde Dehydrogenase from the Australian Sponge Oceanapia sp.

PubChem CID: 135508548

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain

Properties Information

Molecule Weight: 650.3260000000005

TPSA？: 134.33

MolLogP？: 2.1941999999999995

Number of H-Donors: 1

Number of H-Acceptors: 7

RingCount: 5

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Aspartate-semialdehyde dehydrogenase	IC50	306000.0	nM	10.1021/np049595s