Molecule

Anatoxin a; (-)(HCl)-form

AlkaPlorer ID: AK287860

Synonym: None

IUPAC Name: 1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone

Structure

SMILES: CC(=O)C1=CCCC2CCC1N2

InChI: InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3

InChIKey: SGNXVBOIDPPRJJ-UHFFFAOYSA-N

Reference

Anatoxin-<i>a</i>, a toxic alkaloid from <i>Anabaena flos-aquae</i> NRC-44h

PubChem CID: 431734

CAS: 64285-06-9

LOTUS: LTS0176948

COCONUT: CNP0295929.1

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Cylindrospermum sp.	Cylindrospermum	Nostocaceae	Nostocales	Cyanophyceae	Cyanobacteriota	None	Bacteria
Aphanizomenon flos-aquae	Aphanizomenon	Aphanizomenonaceae	Nostocales	Cyanophyceae	Cyanobacteriota	None	Bacteria
None	Oscillatoria	Oscillatoriaceae	Oscillatoriales	Cyanophyceae	Cyanobacteriota	None	Bacteria

Properties Information

Molecule Weight: 165.236

TPSA？: 29.1

MolLogP？: 1.4162

Number of H-Donors: 1

Number of H-Acceptors: 2

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Bos taurus	Bos taurus	EC50	2000.0	nM	10.1021/jm970377o
Homo sapiens	Aldehyde dehydrogenase 1A1	Potency	1412.5	nM	None
Homo sapiens	Neuronal acetylcholine receptor; alpha4/beta2	Ki	1.1	nM	10.1021/jm3006542
Homo sapiens	Regulator of G-protein signaling 4	Potency	75.2	nM	None
Rattus norvegicus	Neuronal acetylcholine receptor	EC50	110.0	nM	10.1021/jm970377o
Rattus norvegicus	Neuronal acetylcholine receptor	IC50	2.49	nM	10.1016/S0960-894X(97)10090-7
Rattus norvegicus	Neuronal acetylcholine receptor	IC50	4.0	nM	10.1016/s0960-894x(03)00728-5
Rattus norvegicus	Neuronal acetylcholine receptor	IC50	4.5	nM	10.1016/s0960-894x(03)00728-5
Rattus norvegicus	Neuronal acetylcholine receptor	IC50	8.0	nM	10.1021/jm00398a004
Rattus norvegicus	Neuronal acetylcholine receptor	IC50	10.0	nM	10.1021/jm00398a004
Rattus norvegicus	Neuronal acetylcholine receptor	Ki	1.25	nM	10.1016/S0960-894X(97)10090-7
Rattus norvegicus	Neuronal acetylcholine receptor	Relative potency	0.62	None	10.1021/jm00398a004
Rattus norvegicus	Neuronal acetylcholine receptor	Relative potency	1.0	None	10.1021/jm00398a004
Rattus norvegicus	Neuronal acetylcholine receptor; alpha3/beta4	EC50	2290.0	nM	10.1021/jm020814l
Rattus norvegicus	Neuronal acetylcholine receptor; alpha3/beta4	Ki	25.4	nM	10.1021/jm020814l
Rattus norvegicus	Neuronal acetylcholine receptor; alpha4/beta2	EC50	48.0	nM	10.1021/jm970377o
Rattus norvegicus	Neuronal acetylcholine receptor; alpha4/beta2	Ki	1.096	nM	10.1021/jm020859m
Rattus norvegicus	Neuronal acetylcholine receptor; alpha4/beta2	Ki	1.1	nM	10.1021/jm010936y
Rattus norvegicus	Neuronal acetylcholine receptor; alpha4/beta2	Ki	1.25	nM	10.1021/jm020814l
Rattus norvegicus	Neuronal acetylcholine receptor protein alpha-7 subunit	Affinity ratio	1472.0	None	10.1021/jm020814l
Rattus norvegicus	Neuronal acetylcholine receptor protein alpha-7 subunit	Ki	90.0	nM	10.1021/jm010936y
Rattus norvegicus	Neuronal acetylcholine receptor protein alpha-7 subunit	Ki	1140.0	nM	10.1021/jm020814l
Rattus norvegicus	Neuronal acetylcholine receptor subunit beta-4	Ki	19.0	nM	10.1021/jm010936y
Rattus norvegicus	Rattus norvegicus	ED50	20.0	nM	10.1021/jm00398a004
Rattus norvegicus	Rattus norvegicus	Relative potency	0.5	None	10.1021/jm00398a004
Torpedo californica	Acetylcholine receptor	IC50	0.1	nM	10.1021/jm00398a004
Torpedo californica	Acetylcholine receptor	IC50	1.0	nM	10.1021/jm00398a004
Torpedo californica	Acetylcholine receptor	Relative potency	1.0	None	10.1021/jm00398a004
None	ADMET	pKa	9.4	None	10.1021/jm00147a032
None	Unchecked	Affinity ratio	20.3	None	10.1021/jm020814l
None	Unchecked	Concentration	0.4	uM	10.1021/jm00147a032
None	Unchecked	Ratio	90.0	None	10.1021/jm020814l