Molecule

Crispine A; (±)-form

AlkaPlorer ID: AK293219

Synonym: None

IUPAC Name: 8,9-dimethoxy-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline

SMILES: COC1=CC2=C(C=C1OC)C1CCCN1CC2

InChI: InChI=1S/C14H19NO2/c1-16-13-8-10-5-7-15-6-3-4-12(15)11(10)9-14(13)17-2/h8-9,12H,3-7H2,1-2H3

InChIKey: MVIOZTSBCZNBFR-UHFFFAOYSA-N

PubChem CID: 10263398

CAS: 474304-16-0

LOTUS: LTS0052615

COCONUT: CNP0211801.1

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Carduus crispus	Carduus	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 233.31099999999992

TPSA？: 21.700000000000003

MolLogP？: 2.3968000000000007

Number of H-Donors: 0

Number of H-Acceptors: 3

RingCount: 3

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Neuronal acetylcholine receptor protein alpha-7 subunit	EC50	100000.0	nM	10.1021/acs.jmedchem.7b01895
Homo sapiens	Neuronal acetylcholine receptor protein alpha-7 subunit	IC50	100000.0	nM	10.1021/acs.jmedchem.7b01895
Mus musculus	Nicotinic acetylcholine receptor alpha-4/beta-2	IC50	30000.0	nM	10.1021/acs.jmedchem.7b01895
Mus musculus	Nicotinic acetylcholine receptor alpha-4/beta-2	IC50	31000.0	nM	10.1021/jm4013592
Rattus norvegicus	Neuronal acetylcholine receptor; alpha3/beta4	IC50	100000.0	nM	10.1021/acs.jmedchem.7b01895
Rattus norvegicus	Neuronal acetylcholine receptor; alpha3/beta4	IC50	100000.0	nM	10.1021/jm4013592
Rattus norvegicus	Neuronal acetylcholine receptor; alpha3/beta4	Ki	100000.0	nM	10.1021/acs.jmedchem.7b01895
Rattus norvegicus	Neuronal acetylcholine receptor; alpha3/beta4	Ki	300000.0	nM	10.1021/jm4013592
Rattus norvegicus	Neuronal acetylcholine receptor; alpha4/beta2	Inhibition	nan	%	10.1021/jm4013592
Rattus norvegicus	Neuronal acetylcholine receptor; alpha4/beta2	Ki	4600.0	nM	10.1021/acs.jmedchem.7b01895
Rattus norvegicus	Neuronal acetylcholine receptor; alpha4/beta2	Ki	5500.0	nM	10.1021/jm4013592
Rattus norvegicus	Neuronal acetylcholine receptor; alpha4/beta4	Ki	100000.0	nM	10.1021/acs.jmedchem.7b01895
Rattus norvegicus	Neuronal acetylcholine receptor; alpha4/beta4	Ki	100000.0	nM	10.1021/jm4013592
None	Unchecked	Ki	500000.0	nM	10.1021/jm4013592