Summary
IMPPAT Phytochemical identifier: IMPHY013508
Phytochemical name: Loline dihydrochloride
Synonymous chemical names:loline dihydrochloride
External chemical identifiers:CID:67821499, FDASRS:4YH4A7JB42, SureChEMBL:SCHEMBL9300641
Chemical structure information
SMILES:
CN[C@H]1[C@H]2CN3[C@@H]1[C@@H](O2)CC3.Cl.ClInChI:
InChI=1S/C8H14N2O.2ClH/c1-9-7-6-4-10-3-2-5(11-6)8(7)10;;/h5-9H,2-4H2,1H3;2*1H/t5-,6?,7-,8+;;/m0../s1InChIKey:
KXMCKXCWMVJECG-IOLOFZQNSA-NDeepSMILES:
CN[C@H][C@H]CN[C@@H]5[C@@H]O6)CC5.Cl.ClFunctional groups:
CN(C)C, CNC, COC, Cl
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1CN2CC3CC2C1O3Scaffold Graph/Node level:
C1CN2CC3CC2C1O3Scaffold Graph level:
C1CC2CC3CC1C2C3
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Loline alkaloids and derivatives
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Ornithine alkaloids
NP Classifier Class: Pyrrolizidine alkaloids
NP-Likeness score: 1.245
Chemical structure download
