Molecule

Neoechinulin B

AlkaPlorer ID: AK393840

Synonym: None

IUPAC Name: (3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylidenepiperazine-2,5-dione

Structure

SMILES: C=CC(C)(C)C1=C(/C=C2\NC(=O)C(=C)NC2=O)C2=CC=CC=C2N1

InChI: InChI=1S/C19H19N3O2/c1-5-19(3,4)16-13(12-8-6-7-9-14(12)21-16)10-15-18(24)20-11(2)17(23)22-15/h5-10,21H,1-2H2,3-4H3,(H,20,24)(H,22,23)/b15-10-

InChIKey: GVVVEKSVCAGUTP-GDNBJRDFSA-N

Reference

Isoechinulin-type Alkaloids, Variecolorins A–L, from Halotolerant Aspergillus variecolor

PubChem CID: 23425626

LOTUS: LTS0258287

data_source: manually

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Aspergillus amstelodami	Aspergillus	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 321.38

TPSA？: 81.50999999999999

MolLogP？: 1.2471999999999994

Number of H-Donors: 3

Number of H-Acceptors: 2

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Canis lupus familiaris	MDCK	CC50	200000.0	nM	10.1016/j.ejmech.2015.02.006
Chlorocebus sabaeus	Vero C1008	CC50	70000.0	nM	10.1021/acs.jnatprod.1c01120
Hepacivirus hominis	Hepatitis C virus	IC50	4700.0	nM	10.1021/acs.jnatprod.1c01120
Hepacivirus hominis	Hepatitis C virus	IC90	20000.0	nM	10.1021/acs.jnatprod.1c01120
Homo sapiens	Huh7.5.1	CC50	20000.0	nM	10.1021/acs.jnatprod.1c01120
Influenza A virus	Hemagglutinin	Activity	-4.0	None	10.1016/j.ejmech.2015.02.006
Influenza A virus	Hemagglutinin	Activity	-3.9	None	10.1016/j.ejmech.2015.02.006
Influenza A virus	Hemagglutinin	Activity	0.8	None	10.1016/j.ejmech.2015.02.006
Influenza A virus	Hemagglutinin	Activity	8.9	None	10.1016/j.ejmech.2015.02.006
Influenza A virus	Hemagglutinin	Activity	nan	None	10.1016/j.ejmech.2015.02.006
Influenza A virus	Hemagglutinin	Kd	32000.0	nM	10.1016/j.ejmech.2015.02.006
Influenza A virus	Influenza A virus	IC50	16890.0	nM	10.1016/j.ejmech.2015.02.006
Influenza A virus	Influenza A virus	IC50	22220.0	nM	10.1016/j.ejmech.2015.02.006
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	32900.0	nM	10.1021/acs.jnatprod.1c01120
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC90	45600.0	nM	10.1021/acs.jnatprod.1c01120
None	NON-PROTEIN TARGET	Activity	nan	None	10.1016/j.ejmech.2015.02.006
None	NON-PROTEIN TARGET	IC50	27400.0	nM	10.1016/j.ejmech.2015.02.006
None	NON-PROTEIN TARGET	Inhibition	70.48	%	10.1016/j.ejmech.2015.02.006
None	NON-PROTEIN TARGET	Inhibition	nan	%	10.1016/j.ejmech.2015.02.006
None	No relevant target	IC50	65000.0	nM	10.1021/np070208z
None	Unchecked	Activity	27.7	None	10.1016/j.ejmech.2015.02.006
None	Unchecked	Activity	66.9	None	10.1016/j.ejmech.2015.02.006
None	Unchecked	Activity	nan	None	10.1016/j.ejmech.2015.02.006
None	Unchecked	Activity	nan	None	10.1021/acs.jnatprod.1c01120
None	Unchecked	Inhibition	nan	%	10.1016/j.ejmech.2015.02.006
None	Unchecked	Kd	451000.0	nM	10.1016/j.ejmech.2015.02.006