Molecule

Aphylline

AlkaPlorer ID: AK014122

Synonym: '', 'MLS002919946', 'Deoxylupanoline', 'Dihydromonspessulanine', 'SMR001797545', 'Epiaphylline', '17-Oxosparteine', 'Aphylline', 'Oxosparteine', '17-Oxo-beta-isosparteine', '10-Oxo-beta-isosparteine', 'Dehydroaphylline', '0-Oxo-alpha-isosparteine', 'MLSMR', 'Anhydrodihydrolupanoline', '17-Oxo-alpha-isosparteine'

IUPAC Name: (1S,2S,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-one

Structure

SMILES: O=C1[C@@H]2C[C@@H](CN3CCCC[C@H]23)[C@@H]2CCCCN12

InChI: InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/t11-,12+,13-,14+/m0/s1

InChIKey: YQMWQSMYVPLYDI-RFQIPJPRSA-N

Reference

Reinvestigation of the alkaloids of Lupinus sericeus Pursh. Identification of a new natural product, 10,17-dioxo-.beta.-isosparteine

PubChem CID: 218066

CAS: 5445-32-9

LOTUS: LTS0076186

SuperNatural Ⅲ: SN0457578-08

NPASS: NPC65295

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Pistia stratiotes	Pistia	Araceae	Alismatales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Plagiodera versicolora	Plagiodera	Chrysomelidae	Coleoptera	Insecta	Arthropoda	Metazoa	Eukaryota
Lupinus mexicanus	Lupinus	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Anabasis aphylla	Anabasis	Chenopodiaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Ocimum basilicum	Ocimum	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Magnolia coco	Magnolia	Magnoliaceae	Magnoliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Leplaea thompsonii	Leplaea	Meliaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Erechtites hieraciifolius	Erechtites	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 248.36999999999995

TPSA？: 23.550000000000004

MolLogP？: 1.8717

Number of H-Donors: 0

Number of H-Acceptors: 2

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT017949	NCCCCCN.NCCCCCN.NCCCCCN>>O=C1[C@@H]2C[C@@H](CN3CCCC[C@H]23)[C@@H]2CCCCN12	R09048
AKRT023635	O=C1[C@@H]2C[C@@H](CN3CCCC[C@H]23)[C@@H]2CCCCN12>>O=C1CCC[C@@H]2[C@@H]3C[C@@H](CN12)[C@@H]1CCCCN1C3	R09049