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Hydrastine; (1S,9S)-form 

AlkaPlorer ID: AK300741

Synonym: (+)-α-Hydrastine

IUPAC Name: 6,7-dimethoxy-3-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one

Structure

SMILES: COC1=CC=C2C(=C1OC)C(=O)OC2C1C2=CC3=C(C=C2CCN1C)OCO3

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InChI: InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3

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InChIKey: JZUTXVTYJDCMDU-UHFFFAOYSA-N

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Properties Information

Molecule Weight: 383.4000000000002

TPSA？: 66.46000000000001

MolLogP？: 2.873200000000001

Number of H-Donors: 0

Number of H-Acceptors: 7

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Escherichia coli K-12 Beta-lactamase AmpC Potency 562.3 nM None
Homo sapiens ATPase family AAA domain-containing protein 5 Potency 18348.9 nM None
Homo sapiens Beta-glucocerebrosidase Potency 4466.8 nM None
Homo sapiens Bile salt export pump IC50 65640.0 nM 10.1124/dmd.112.047068
Homo sapiens Cytochrome P450 3A4 Potency 1258.9 nM None
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 3981.1 nM None
Homo sapiens DNA polymerase iota Potency 89125.1 nM None
Homo sapiens Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Potency 39810.7 nM None
Homo sapiens Geminin Potency 5804.8 nM None
Homo sapiens HERG Potency 15848.9 nM None
Homo sapiens Histone acetyltransferase GCN5 Potency 39810.7 nM None
Homo sapiens Lysine-specific demethylase 4D-like Potency 39810.7 nM None
Plasmodium falciparum Plasmodium falciparum Potency 11689.1 nM None
None Molecular identity unknown Potency 11220.2 nM None
None Unchecked Potency 2238.7 nM None
None Unchecked Potency 5011.9 nM None

Metabolism Information