Summary
IMPPAT Phytochemical identifier: IMPHY008924
Phytochemical name: Nilgirine
Synonymous chemical names:nilgirine
Chemical structure information
SMILES:C/C=C/1CC(C)C(O)C(=O)OCC2=C3C(OC1=O)CCN3CC2InChI:InChI=1S/C17H23NO5/c1-3-11-8-10(2)15(19)17(21)22-9-12-4-6-18-7-5-13(14(12)18)23-16(11)20/h3,10,13,15,19H,4-9H2,1-2H3/b11-3+InChIKey:CRDPLWCMWMJVFE-QDEBKDIKSA-N
DeepSMILES:C/C=CCCC)CO)C=O)OCC=CCOC%12=O)))CCN5CC8
Functional groups:C/C=C(C)C(=O)OC, CC1=C(C)N(C)CC1, CO, COC(C)=O
Molecular scaffolds
Scaffold Graph/Node/Bond level:C=C1CCCC(=O)OCC2=C3C(CCN3CC2)OC1=O
Scaffold Graph/Node level:CC1CCCC(O)OCC2CCN3CCC(OC1O)C23
Scaffold Graph level:CC1CCCC(C)C(C)CC2CCC3CCC(CC1)C32
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic acids and derivativesClassyFire Class: Carboxylic acids and derivatives
ClassyFire Subclass: Dicarboxylic acids and derivatives
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Ornithine alkaloids
NP Classifier Class: Pyrrolizidine alkaloids
NP-Likeness score: 1.952
Chemical structure download
