Molecule

celacinnine

AlkaPlorer ID: AK011940

Synonym: '(-)-celacinnine', '(S)-(-)-celacinnine', '(S)-celacinnine'

IUPAC Name: (2R)-2-phenyl-9-[(Z)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one

Structure

SMILES: O=C(/C=C\C1=CC=CC=C1)N1CCCCN[C@@H](C2=CC=CC=C2)CC(O)=NCCC1

InChI: InChI=1S/C25H31N3O2/c29-24-20-23(22-12-5-2-6-13-22)26-16-7-8-18-28(19-9-17-27-24)25(30)15-14-21-10-3-1-4-11-21/h1-6,10-15,23,26H,7-9,16-20H2,(H,27,29)/b15-14-/t23-/m1/s1

InChIKey: OROFOUPCOTVAJQ-HVMBHNBBSA-N

Reference

Stereochemistry of a macrocyclic spermidine alkaloid from Caesalpinia digyna Rottl. X-Ray determination of the structure of caesalpinine C (celallocinnine)

PubChem CID: 162851778

LOTUS: LTS0064216

SuperNatural Ⅲ: SN0273391-07

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Pleurostylia opposita	Pleurostylia	Celastraceae	Celastrales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 405.5420000000002

TPSA？: 64.93

MolLogP？: 4.389800000000003

Number of H-Donors: 2

Number of H-Acceptors: 3

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi