Summary
IMPPAT Phytochemical identifier: IMPHY011440
Phytochemical name: Retronecine
Synonymous chemical names:(+)-retronecine, retronecine
External chemical identifiers:CID:10198, ChEBI:8821, ZINC:ZINC000001996064, FDASRS:2P5723M6II, SureChEMBL:SCHEMBL673883, MolPort-002-512-353
Chemical structure information
SMILES:
OCC1=CCN2[C@H]1[C@H](O)CC2InChI:
InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s1InChIKey:
HJSJELVDQOXCHO-HTQZYQBOSA-NDeepSMILES:
OCC=CCN[C@H]5[C@H]O)CC5Functional groups:
CC=C(C)C, CN(C)C, CO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1=CC2CCCN2C1Scaffold Graph/Node level:
C1CC2CCCN2C1Scaffold Graph level:
C1CC2CCCC2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesNP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Ornithine alkaloids
NP Classifier Class: Pyrrolizidine alkaloids
NP-Likeness score: 2.585
Chemical structure download