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Myosmine

AlkaPlorer ID: AK011286

Synonym: 3-(3,4-Dihydro-2H-pyrrol-5-yl)pyridine, 3-(1-Pyrrolin-2-yl)pyridine, 2-(3-Pyridyl)-1-pyrroline 

IUPAC Name: 3-(3,4-dihydro-2H-pyrrol-5-yl)pyridine

Structure

SMILES: C1=CN=CC(C2=NCCC2)=C1

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InChI: InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2

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InChIKey: DPNGWXJMIILTBS-UHFFFAOYSA-N

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Reference

The volatile bases of cigar smoke

PubChem CID: 442649

CAS: 532-12-7

LOTUS: LTS0239576

SuperNatural Ⅲ: SN0072010

COCONUT: CNP0187035

data_source: manually

Source

Species Genus Family Order Class Phylum Kingdom Domain
None Nicotiana Solanaceae Solanales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 146.193

TPSA？: 25.25

MolLogP？: 1.6645

Number of H-Donors: 0

Number of H-Acceptors: 2

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 12589.3 nM None
Homo sapiens Cytochrome P450 1A2 AC50 12589.25 nM None
Homo sapiens Cytochrome P450 2A6 IC50 187000.0 nM None
Homo sapiens Cytochrome P450 2C19 AC50 nan None None
Homo sapiens Cytochrome P450 2C19 Potency 7943.3 nM None
Homo sapiens Cytochrome P450 2C9 AC50 nan None None
Homo sapiens Cytochrome P450 2D6 AC50 nan None None
Homo sapiens Cytochrome P450 3A4 AC50 nan None None
Homo sapiens Cytochrome P450 3A4 IC50 nan None None
Homo sapiens Thyroid hormone receptor beta-1 Potency 199.5 nM None
Musca domestica Acetylcholinesterase IC50 6800000.0 nM 10.1584/jpestics.17.4_231
Musca domestica Musca domestica FC 0.36 None 10.1584/jpestics.17.4_231
Musca domestica Nicotinic acetylcholine receptor alpha 5 subunit Ki 1000000.0 nM 10.1584/jpestics.17.4_231
Periplaneta americana Nicotinic acetylcholine receptor alpha8 subunit IC50 10000.0 nM 10.1584/jpestics.G06-11
Periplaneta americana Nicotinic acetylcholine receptor alpha8 subunit Inhibition 27.3 % 10.1584/jpestics.G06-11
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 Ki 3300.0 nM 10.1016/s0960-894x(02)01031-4
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402
None No relevant target pKa 5.23 None 10.1584/jpestics.17.4_231
None No relevant target pKa 5.5 None 10.1584/jpestics.17.4_231
None Unchecked Ki 1000000.0 nM 10.1584/jpestics.17.4_231
None Unchecked Ratio IC50 nan None None

Metabolism Information