Summary
IMPPAT Phytochemical identifier: IMPHY007632
Phytochemical name: Aristololactam
Synonymous chemical names:aristolactam, aristolactam i, aristololactam, aristololactum
External chemical identifiers:CID:96710, ChEMBL:CHEMBL479127, ZINC:ZINC000001562070, MolPort-001-835-659
Chemical structure information
SMILES:
COc1cccc2c1cc1NC(=O)c3c1c2c1OCOc1c3InChI:
InChI=1S/C17H11NO4/c1-20-12-4-2-3-8-9(12)5-11-14-10(17(19)18-11)6-13-16(15(8)14)22-7-21-13/h2-6H,7H2,1H3,(H,18,19)InChIKey:
MXOKGWUJNGEKBH-UHFFFAOYSA-NDeepSMILES:
COcccccc6ccNC=O)cc5c9cOCOc5c9Functional groups:
c1cOCO1, cNC(c)=O, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1Nc2cc3ccccc3c3c4c(cc1c23)OCO4Scaffold Graph/Node level:
OC1NC2CC3CCCCC3C3C4OCOC4CC1C23Scaffold Graph level:
CC1CC2CC3CCCCC3C3C4CCCC4CC1C23
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Aristolactams
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Aporphine alkaloids
NP-Likeness score: 1.183
Chemical structure download