Molecule

Salutaridine

AlkaPlorer ID: AK008347

Synonym: None

IUPAC Name: (1S,9R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-12-one

SMILES: COC1=C[C@]23CCN(C)[C@H](CC4=C2C(O)=C(OC)C=C4)C3=CC1=O

InChI: InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/t13-,19+/m1/s1

InChIKey: GVTRUVGBZQJVTF-YJYMSZOUSA-N

PubChem CID: 5408233

CAS: 1936-18-1

LOTUS: LTS0157020

SuperNatural Ⅲ: SN0116645-02

NPASS: NPC255607

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Thlaspi arvense	Thlaspi	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Brassica juncea	Brassica	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Papaver somniferum	Papaver	Papaveraceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Patrinia villosa	Patrinia	Caprifoliaceae	Dipsacales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Corydalis saxicola	Corydalis	Papaveraceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Papaver bracteatum	Papaver	Papaveraceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Armoracia rusticana	Armoracia	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Aloe microstigma	Aloe	Asphodelaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Stephania delavayi	Stephania	Menispermaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Capsella bursa-pastoris	Capsella	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Sinomenium acutum	Sinomenium	Menispermaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 327.38000000000005

TPSA？: 59.00000000000001

MolLogP？: 1.9382

Number of H-Donors: 1

Number of H-Acceptors: 5

RingCount: 4

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Electrophorus electricus	Acetylcholinesterase	IC50	nan	None	10.1021/acs.jnatprod.1c00980
Electrophorus electricus	Acetylcholinesterase	Ki	nan	None	10.1021/acs.jnatprod.1c00980
Entamoeba histolytica	Entamoeba histolytica	IC50	50.03	ug.mL-1	10.1007/s00044-011-9767-1
Entamoeba histolytica	Entamoeba histolytica	IC50	76400.0	nM	10.1021/np000144r
Equus caballus	Cholinesterase	IC50	335000.0	nM	10.1021/acs.jnatprod.1c00980
Equus caballus	Cholinesterase	Ki	nan	None	10.1021/acs.jnatprod.1c00980
Homo sapiens	Acetylcholinesterase	IC50	nan	None	10.1021/acs.jnatprod.1c00980
Homo sapiens	Acetylcholinesterase	Ki	nan	None	10.1021/acs.jnatprod.1c00980
Homo sapiens	Cyclin-dependent kinase 2	IC50	50000.0	nM	10.1016/j.bmcl.2010.01.007
Homo sapiens	KB	IC50	764000.0	nM	10.1021/np000144r
Homo sapiens	Mu opioid receptor	EC50	32500.0	nM	10.1074/jbc.m703272200
Homo sapiens	Mu opioid receptor	Emax	54.4	%	10.1074/jbc.m703272200
Homo sapiens	Mu opioid receptor	Ki	34600.0	nM	10.1074/jbc.m703272200
Plasmodium falciparum	Plasmodium falciparum	IC50	95000.0	nM	10.1021/np000144r
Rattus norvegicus	PC-12	Activity	nan	None	10.1021/np050112+

AKRT ID	Reaction	Reaction Link ID
AKRT011192	COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c42)C3=CC1=O>>COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c42)C3=C[C@@H]1O	1.1.1.248-RXN
AKRT011193	COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c42)C3=CC1=O>>COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c42)C3=C[C@H]1O	enzymemap_3408
AKRT011194	COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c42)C3=C[C@@H]1O>>COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c42)C3=CC1=O	enzymemap_3408
AKRT011197	COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c42)C3=C[C@H]1O>>COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c42)C3=CC1=O	enzymemap_3408
AKRT011806	COc1ccc(C[C@@H]2c3cc(O)c(OC)cc3CCN2C)cc1O>>COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c42)C3=CC1=O	1.1.3.35-RXN