Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003589

Phytochemical name: Aristololactam

Synonymous chemical names:
aristololactam, aristolactam, aristololactum, aristolactam i

External chemical identifiers:
CID:CID_96710, ChEMBL:CHEMBL479127, ZINC:ZINC000001562070, MolPort-001-835-659

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Chemical structure information

SMILES:
COc1cccc2c1cc1NC(=O)c3c1c2c1OCOc1c3

InChI:
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-N

DeepSMILES:
COcccccc6ccNC=O)cc5c9cOCOc5c9

Functional groups:
cOC, cNC(=O)c, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Nc2cc3ccccc3c3c4c(cc1c23)OCO4

Scaffold Graph/Node level:
OC1NC2CC3CCCCC3C3C4OCOC4CC1C23

Scaffold Graph level:
CC1CC2CC3CCCCC3C3C4CCCC4CC1C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aristolactams

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids

NP-Likeness score: 1.183

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Chemical structure download