Molecule

Anibamine

AlkaPlorer ID: AK001032

Synonym: None

IUPAC Name: 6,8-bis[(Z)-dec-1-enyl]-5,7-dimethyl-2,3-dihydro-1H-indolizin-4-ium;2,2,2-trifluoroacetate

Structure

SMILES: CCCCCCCC/C=C\C1=C(C(=C2CCC[N+]2=C1C)/C=C\CCCCCCCC)C.C(=O)(C(F)(F)F)[O-]

InChI: InChI=1S/C30H50N.C2HF3O2/c1-5-7-9-11-13-15-17-19-22-28-26(3)29(30-24-21-25-31(30)27(28)4)23-20-18-16-14-12-10-8-6-2;3-2(4,5)1(6)7/h19-20,22-23H,5-18,21,24-25H2,1-4H3;(H,6,7)/q+1;/p-1/b22-19-,23-20-;

InChIKey: IMNADGBFDKRXGY-HDZLQULISA-M

Reference

Isolation and Structure of Antagonists of Chemokine Receptor (CCR5)

PubChem CID: 11387106

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Aniba citrifolia	Aniba	Lauraceae	Laurales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Aniba panurensis	Aniba	Lauraceae	Laurales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 537.7510000000004

TPSA？: 44.01

MolLogP？: 8.363340000000008

Number of H-Donors: 0

Number of H-Acceptors: 2

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Candida albicans	Candida albicans	MIC50	0.25	ug.mL-1	10.1021/np040114e
Candida albicans	Candida albicans	MIC90	0.5	ug.mL-1	10.1021/np040114e
Candida parapsilosis	Candida parapsilosis	MIC90	0.5	ug.mL-1	10.1021/np040114e
Clavispora lusitaniae	Clavispora lusitaniae	MIC90	1.0	ug.mL-1	10.1021/np040114e
Cryptococcus neoformans	Cryptococcus neoformans	MIC50	0.25	ug.mL-1	10.1021/np040114e
Cryptococcus neoformans	Cryptococcus neoformans	MIC90	0.25	ug.mL-1	10.1021/np040114e
Enterococcus faecium	Enterococcus faecium	MIC50	25.0	ug.mL-1	10.1021/np040114e
Homo sapiens	A2780	IC50	223.0	nM	10.1021/acs.jnatprod.9b00724
Homo sapiens	C-C chemokine receptor type 5	Activity	nan	None	10.1016/j.bmcl.2011.07.058
Homo sapiens	C-C chemokine receptor type 5	Activity	nan	None	10.1016/j.ejmech.2012.07.049
Homo sapiens	C-C chemokine receptor type 5	IC50	1000.0	nM	10.1016/j.bmcl.2011.07.058
Homo sapiens	C-C chemokine receptor type 5	IC50	1000.0	nM	10.1021/np049974l
Homo sapiens	C-C chemokine receptor type 5	IC50	5400.0	nM	10.1016/j.ejmech.2012.07.049
Homo sapiens	C-C chemokine receptor type 5	IC50	5430.0	nM	10.1016/j.bmcl.2011.07.058
Homo sapiens	DU-145	Activity	nan	None	10.1016/j.bmcl.2010.06.003
Homo sapiens	DU-145	ED50	1.0	uM	10.1016/j.ejmech.2012.07.049
Homo sapiens	DU-145	ED50	1.02	uM	10.1016/j.bmcl.2011.07.058
Homo sapiens	PC-3	Activity	nan	None	10.1016/j.bmcl.2010.06.003
Homo sapiens	PC-3	ED50	1.1	uM	10.1016/j.ejmech.2012.07.049
Homo sapiens	PC-3	ED50	1.13	uM	10.1016/j.bmcl.2011.07.058
Mus musculus	Mus musculus	Activity	nan	None	10.1016/j.ejmech.2012.07.049
Mus musculus	NIH3T3	TC50	22.0	uM	10.1021/acs.jnatprod.9b00724
Mus musculus	NIH3T3	TC50	22.65	uM	10.1016/j.bmcl.2011.07.058
Mus musculus	NIH3T3	TC50	22.7	uM	10.1016/j.ejmech.2012.07.049
Mus musculus	NIH3T3	TC50	23.47	uM	10.1016/j.bmcl.2011.07.058
Nakaseomyces glabratus	Nakaseomyces glabratus	MIC90	2.0	ug.mL-1	10.1021/np040114e
Pichia kudriavzevii	Pichia kudriavzevii	MIC90	0.5	ug.mL-1	10.1021/np040114e
Plasmodium falciparum	Plasmodium falciparum	Activity	nan	None	10.1021/acs.jnatprod.9b00724
Plasmodium falciparum	Plasmodium falciparum	IC50	170.0	nM	10.1021/acs.jnatprod.9b00724
Staphylococcus aureus	Staphylococcus aureus	MIC50	0.25	ug.mL-1	10.1021/np040114e
None	ADMET	Activity	nan	None	10.1016/j.bmcl.2010.06.003
None	ADMET	Activity	nan	None	10.1021/np040114e
None	ADMET	HC50	100.0	uM	10.1016/j.bmcl.2011.07.058
None	ADMET	TI	6.95	None	10.1016/j.bmcl.2011.07.058
None	ADMET	TI	7.2	None	10.1016/j.bmcl.2011.07.058
None	ADMET	TI	20.04	None	10.1016/j.bmcl.2011.07.058
None	ADMET	TI	20.77	None	10.1016/j.bmcl.2011.07.058
None	ADMET	TI	22.21	None	10.1016/j.bmcl.2011.07.058
None	ADMET	TI	23.01	None	10.1016/j.bmcl.2011.07.058
None	Molecular identity unknown	Activity	nan	None	10.1016/j.bmcl.2010.06.003
None	NON-PROTEIN TARGET	Activity	50.0	%	10.1016/j.bmcl.2010.06.003
None	NON-PROTEIN TARGET	Activity	nan	None	10.1016/j.bmcl.2010.06.003
None	NON-PROTEIN TARGET	ED50	0.8	uM	10.1016/j.ejmech.2012.07.049
None	NON-PROTEIN TARGET	ED50	0.84	uM	10.1016/j.bmcl.2011.07.058
None	NON-PROTEIN TARGET	ED50	1.4	uM	10.1016/j.ejmech.2012.07.049
None	NON-PROTEIN TARGET	ED50	3.26	uM	10.1016/j.bmcl.2011.07.058
None	NON-PROTEIN TARGET	ED50	3.3	uM	10.1016/j.ejmech.2012.07.049
None	NON-PROTEIN TARGET	TGI	50.0	%	10.1016/j.ejmech.2012.07.049
None	No relevant target	log K	9.1	None	10.1021/np040114e
None	Unchecked	Activity	nan	None	10.1016/j.bmcl.2010.06.003
None	Unchecked	Inhibition	26.0	%	10.1016/j.bmcl.2010.06.003
None	Unchecked	Inhibition	42.0	%	10.1016/j.bmcl.2010.06.003
None	Unchecked	Inhibition	nan	%	10.1016/j.bmcl.2010.06.003