Summary

IMPPAT Phytochemical identifier: IMPHY000145

Phytochemical name: (+)-Isofebrifugine

Synonymous chemical names:
febrifugine

External chemical identifiers:
CID:11208839, ChEMBL:CHEMBL3348937, ZINC:ZINC000001571579, MolPort-039-338-781

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Chemical structure information

SMILES:
O=C(Cn1cnc2c(c1=O)cccc2)C[C@@H]1NCCC[C@@H]1O

InChI:
InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15-/m0/s1

InChIKey:
FWVHWDSCPKXMDB-GJZGRUSLSA-N

DeepSMILES:
O=CCncnccc6=O))cccc6))))))))))C[C@@H]NCCC[C@@H]6O

Functional groups:
CC(C)=O, CNC, CO, c=O, cn(c)C, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CC1CCCCN1)Cn1cnc2ccccc2c1=O

Scaffold Graph/Node level:
OC(CC1CCCCN1)CN1CNC2CCCCC2C1O

Scaffold Graph level:
CC(CC1CCCCC1)CC1CCC2CCCCC2C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Diazanaphthalenes

ClassyFire Subclass: Benzodiazines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Quinazoline alkaloids

NP-Likeness score: 0.17

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Chemical structure download