Molecule

Neopine

AlkaPlorer ID: AK002722

Synonym: '', 'Neopine'

IUPAC Name: (4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

Structure

SMILES: COC1=C2O[C@H]3[C@@H](O)CC=C4[C@H]5CC(=C2[C@]43CCN5C)C=C1

InChI: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/t12-,13+,17+,18+/m1/s1

InChIKey: NNDKZTBFZTWKLA-QISBLDNZSA-N

Reference

Alpinine, epialpinine and other alkaloids from Papaver bracteatum

PubChem CID: 5462437

CAS: 27115-17-9

LOTUS: LTS0027234

SuperNatural Ⅲ: SN0250045-02

NPASS: NPC33179

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Aquilaria agallochum	Aquilaria	Thymelaeaceae	Malvales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Papaver somniferum	Papaver	Papaveraceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Papaver bracteatum	Papaver	Papaveraceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Aloe microstigma	Aloe	Asphodelaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 299.36999999999995

TPSA？: 41.93

MolLogP？: 1.6452

Number of H-Donors: 1

Number of H-Acceptors: 4

RingCount: 5

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT011913	COc1ccc2c3c1O[C@H]1C(=O)CC=C4[C@@H](C2)N(C)CC[C@]431>>COc1ccc2c3c1O[C@H]1[C@@H](O)CC=C4[C@@H](C2)N(C)CC[C@]431	enzymemap_3406