Molecule

ecgoninium methyl ester(1+)

AlkaPlorer ID: AK022924

Synonym: 'MLS002320711', 'ecgonine methyl ester', 'Methyl ecgonine', '(-)-Ecgonine methyl ester hydrochloride', 'SMR001338857'

IUPAC Name: methyl (2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

SMILES: COC(=O)[C@@H]1C2CCC(C[C@@H]1O)N2C

InChI: InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6?,7?,8-,9+/m0/s1

InChIKey: QIQNNBXHAYSQRY-ABIFROTESA-N

PubChem CID: 443844

CAS: 7143-09-1

LOTUS: LTS0124863

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Erythroxylum coca	Erythroxylum	Erythroxylaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 199.25

TPSA？: 49.77

MolLogP？: 0.0029999999999999

Number of H-Donors: 1

Number of H-Acceptors: 4

RingCount: 2

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Monoclonal antibody (mAb) 2E2	Ki	5200.0	nM	10.1021/jm030351z
Homo sapiens	Monoclonal antibody (mAb) 2E2	RBA	1500.0	None	10.1021/jm030351z
Homo sapiens	Monoclonal antibody (mAb) 2E2	RBA	2500.0	None	10.1021/jm030351z

AKRT ID	Reaction	Reaction Link ID
AKRT011081	COC(=O)[C@@H]1C2CCC(C[C@@H]1O)N2C.O=C([CoA])c1ccccc1>>COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C	R08430
AKRT011082	COC(=O)[C@@H]1C2CCC(C[C@@H]1O)N2C>>CN1C2CCC1[C@@H](C(=O)O)[C@@H](O)C2	R06729
AKRT011083	COC(=O)[C@@H]1C2CCC(C[C@@H]1O)N2C>>CO	R06729
AKRT011142	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C>>COC(=O)[C@@H]1C2CCC(C[C@@H]1O)N2C	R06728