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Laudanidine

AlkaPlorer ID: AK009112

Synonym: None

IUPAC Name: 5-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenol

Structure

SMILES: COC1=CC=C(C[C@H]2C3=CC(OC)=C(OC)C=C3CCN2C)C=C1O

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InChI: InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3/t16-/m0/s1

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InChIKey: MPYHGNAJOKCMAQ-INIZCTEOSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Cercidiphyllum japonicum Cercidiphyllum Cercidiphyllaceae Saxifragales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Papaver somniferum Papaver Papaveraceae Ranunculales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Diplocarpon mali Diplocarpon Drepanopezizaceae Helotiales Leotiomycetes Ascomycota Fungi Eukaryota
Rhizopogon roseolus Rhizopogon Rhizopogonaceae Boletales Agaricomycetes Basidiomycota Fungi Eukaryota
Solanum lasiocarpum Solanum Solanaceae Solanales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Erythrina mildbraedii Erythrina Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Aloe microstigma Aloe Asphodelaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
None Polyalthia Annonaceae Magnoliales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Caulerpa taxifolia Caulerpa Caulerpaceae Bryopsidales Ulvophyceae Chlorophyta Viridiplantae Eukaryota
Euphorbia lathyris Euphorbia Euphorbiaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Meiothermus ruber Meiothermus Thermaceae Thermales Deinococci Deinococcota None Bacteria
Phoenix dactylifera Phoenix Arecaceae Arecales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Sophora tetraptera Sophora Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Aglaia odorata Aglaia Meliaceae Sapindales Magnoliopsida Streptophyta Viridiplantae Eukaryota
None Polyalthia Annonaceae Magnoliales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 343.4230000000001

TPSA？: 51.16

MolLogP？: 3.1897000000000024

Number of H-Donors: 1

Number of H-Acceptors: 5

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens KB IC50 5.0 ug.mL-1 10.1021/np070293a
Homo sapiens NCI-H187 IC50 5.0 ug.mL-1 10.1021/np070293a
Mycobacterium tuberculosis Mycobacterium tuberculosis Activity nan None 10.1021/np070293a
Plasmodium falciparum Plasmodium falciparum IC50 7.0 ug.mL-1 10.1021/np070293a
Rattus norvegicus Aorta Activity 58.5 % 10.1021/np960354x
Rattus norvegicus Aorta Activity 80.9 % 10.1021/np960354x
Rattus norvegicus Aorta Activity 105.0 % 10.1021/np960354x
None NON-PROTEIN TARGET IC50 5.0 ug.mL-1 10.1021/np070293a
None Platelet Activity 77.6 % 10.1021/np960354x
None Platelet Activity 87.9 % 10.1021/np960354x
None Platelet Activity 89.0 % 10.1021/np960354x
None Platelet Activity 90.0 % 10.1021/np960354x

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT011805 COc1ccc(C[C@@H]2c3cc(O)c(OC)cc3CCN2C)cc1O.C[SAH]>>COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1O MNXR150423
AKRT011814 COc1ccc(C[C@H]2c3cc(O)c(OC)cc3CCN2C)cc1O.C[33S]>>COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1O None
AKRT011819 COc1ccc(C[C@H]2c3cc(O)c(OC)cc3CCN2C)cc1O.C[SAH]>>COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1O RXN-8700
AKRT011826 COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1O.C[SAH]>>COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1OC RXN-14834