Molecule

Bastadin 3

AlkaPlorer ID: AK322426

Synonym: None

IUPAC Name: (2E)-3-[3-bromo-5-[3-bromo-5-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide

Structure

SMILES: O/N=C(/CC1=CC(Br)=C(O)C(C2=CC(C/C(=N/O)C(O)=NCCC3=CC=C(O)C(Br)=C3)=CC(Br)=C2O)=C1)C(O)=NCCC1=CC=C(O)C(Br)=C1

InChI: InChI=1S/C34H30Br4N4O8/c35-23-11-17(1-3-29(23)43)5-7-39-33(47)27(41-49)15-19-9-21(31(45)25(37)13-19)22-10-20(14-26(38)32(22)46)16-28(42-50)34(48)40-8-6-18-2-4-30(44)24(36)12-18/h1-4,9-14,43-46,49-50H,5-8,15-16H2,(H,39,47)(H,40,48)/b41-27-,42-28-

InChIKey: XEGSWNKCRGYRFG-HEPSPIFKSA-N

Reference

ChemInform Abstract: Isolation and Structure Determination of a New Bastadin from an Indonesian Sponge Ianthella basta.

PubChem CID: 15282555

LOTUS: LTS0110679

NPASS: NPC475432

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Ianthella	Ianthellidae	Verongiida	Demospongiae	Porifera	Metazoa	Eukaryota
Ianthella basta	Ianthella	Ianthellidae	Verongiida	Demospongiae	Porifera	Metazoa	Eukaryota

Properties Information

Molecule Weight: 942.25

TPSA？: 211.28

MolLogP？: 8.369800000000003

Number of H-Donors: 8

Number of H-Acceptors: 10

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Candida albicans	Candida albicans	Activity	nan	None	10.1021/np960249n
Cryptococcus neoformans	Cryptococcus neoformans	Activity	nan	None	10.1021/np960249n
Enterococcus faecalis	Enterococcus faecalis	MIC	3.12	ug	10.1021/np960249n
Homo sapiens	Casein kinase II alpha	IC50	4100.0	nM	10.1021/np300764u
Homo sapiens	Cyclin-dependent kinase 2/cyclin A	IC50	1600.0	nM	10.1021/np300764u
Homo sapiens	Cyclin-dependent kinase 4/cyclin D1	IC50	1500.0	nM	10.1021/np300764u
Homo sapiens	Ephrin type-B receptor 4	IC50	3400.0	nM	10.1021/np300764u
Homo sapiens	Epidermal growth factor receptor erbB1	IC50	1300.0	nM	10.1021/np300764u
Homo sapiens	Focal adhesion kinase 1	IC50	2100.0	nM	10.1021/np300764u
Homo sapiens	HCT-116	Activity	nan	None	10.1021/np9005986
Homo sapiens	Hepatocyte growth factor receptor	IC50	1100.0	nM	10.1021/np300764u
Homo sapiens	Insulin-like growth factor I receptor	IC50	2300.0	nM	10.1021/np300764u
Homo sapiens	Insulin receptor	IC50	2900.0	nM	10.1021/np300764u
Homo sapiens	Mitogen-activated protein kinase kinase kinase 8	IC50	1600.0	nM	10.1021/np300764u
Homo sapiens	NUAK family SNF1-like kinase 1	IC50	1800.0	nM	10.1021/np300764u
Homo sapiens	Platelet-derived growth factor receptor beta	IC50	3300.0	nM	10.1021/np300764u
Homo sapiens	Receptor protein-tyrosine kinase erbB-2	IC50	2100.0	nM	10.1021/np300764u
Homo sapiens	Serine/threonine-protein kinase AKT	IC50	1900.0	nM	10.1021/np300764u
Homo sapiens	Serine/threonine-protein kinase Aurora-A	IC50	100.0	nM	10.1021/np300764u
Homo sapiens	Serine/threonine-protein kinase Aurora-B	IC50	500.0	nM	10.1021/np300764u
Homo sapiens	Serine/threonine-protein kinase B-raf	IC50	2700.0	nM	10.1021/np300764u
Homo sapiens	Serine/threonine-protein kinase PLK1	IC50	3900.0	nM	10.1021/np300764u
Homo sapiens	Serine/threonine-protein kinase PLK4	IC50	4100.0	nM	10.1021/np300764u
Homo sapiens	Tyrosine-protein kinase receptor FLT3	IC50	2400.0	nM	10.1021/np300764u
Homo sapiens	Tyrosine-protein kinase SRC	IC50	1900.0	nM	10.1021/np300764u
Homo sapiens	Tyrosine-protein kinase TIE-2	IC50	800.0	nM	10.1021/np300764u
Homo sapiens	Vascular endothelial growth factor receptor 2	IC50	1200.0	nM	10.1021/np300764u
Homo sapiens	Vascular endothelial growth factor receptor 3	IC50	2800.0	nM	10.1021/np300764u
Mus musculus	L5178Y	Inhibition	nan	%	10.1021/np300764u
Neisseria gonorrhoeae	Neisseria gonorrhoeae	MIC	0.78	ug	10.1021/np960249n
Staphylococcus aureus	Staphylococcus aureus	MIC	1.56	ug	10.1021/np960249n