Molecule

(S)-tembetarine

AlkaPlorer ID: AK016588

Synonym: 'Tembetarine', '(S)-tembetarine', '(S)-(+)-tembetarine', '(+)-Tembetarine'

IUPAC Name: (1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol

Structure

SMILES: COC1=CC=C(C[C@H]2C3=CC(O)=C(OC)C=C3CC[N+]2(C)C)C=C1O

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

InChIKey: ABSDACFLIMOXJY-INIZCTEOSA-O

Reference

Quaternary alkaloids of Thalictrum foliolosum

PubChem CID: 167718

CAS: 21326-18-1

LOTUS: LTS0065707

SuperNatural Ⅲ: SN0001318-01

NPASS: NPC81246

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Phellodendron chinense	Phellodendron	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Tinospora capillipes	Tinospora	Menispermaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Paratinospora sagittata	Paratinospora	Menispermaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Magnolia obovata	Magnolia	Magnoliaceae	Magnoliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Xylopia parviflora	Xylopia	Annonaceae	Magnoliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Phellodendron amurense	Phellodendron	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Magnolia officinalis	Magnolia	Magnoliaceae	Magnoliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 344.4310000000001

TPSA？: 58.92

MolLogP？: 3.031300000000002

Number of H-Donors: 2

Number of H-Acceptors: 4

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT011813	COc1ccc(C[C@H]2c3cc(O)c(OC)cc3CCN2C)cc1O.C[33S]>>COc1ccc(C[C@H]2c3cc(O)c(OC)cc3CC[N+]2(C)C)cc1O	None
AKRT011818	COc1ccc(C[C@H]2c3cc(O)c(OC)cc3CCN2C)cc1O.C[SAH]>>COc1ccc(C[C@H]2c3cc(O)c(OC)cc3CC[N+]2(C)C)cc1O	RXN-18426