Summary

IMPPAT Phytochemical identifier: IMPHY014947

Phytochemical name: Isofebrifugine

Synonymous chemical names:
isofebrifugine

External chemical identifiers:
CID:9851693, ChEMBL:CHEMBL105789, ChEBI:6008, SureChEMBL:SCHEMBL12033795, MolPort-008-155-863

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Chemical structure information

SMILES:
O=c1n(cnc2c1cccc2)CC1(O)C[C@H]2[C@@H](O1)CCCN2

InChI:
InChI=1S/C16H19N3O3/c20-15-11-4-1-2-5-12(11)18-10-19(15)9-16(21)8-13-14(22-16)6-3-7-17-13/h1-2,4-5,10,13-14,17,21H,3,6-9H2/t13-,14-,16?/m0/s1

InChIKey:
YLYLCQRQSRDSQR-ADTLFGHVSA-N

DeepSMILES:
O=cncncc6cccc6))))))))CCO)C[C@H][C@@H]O5)CCCN6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2ncn1CC1CC2NCCCC2O1

Scaffold Graph/Node level:
OC1C2CCCCC2NCN1CC1CC2NCCCC2O1

Scaffold Graph level:
CC1C(CC2CC3CCCCC3C2)CCC2CCCCC21

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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: 0.507

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Chemical structure download