Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001253

Phytochemical name: Halfordinol

Synonymous chemical names:
aegelinine

External chemical identifiers:
CID:CID_442858, ChEBI:CHEBI:5604, SureChEMBL:SCHEMBL3194240

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Chemical structure information

SMILES:
Oc1ccc(cc1)c1cnc(o1)c1cccnc1

InChI:
InChI=1S/C14H10N2O2/c17-12-5-3-10(4-6-12)13-9-16-14(18-13)11-2-1-7-15-8-11/h1-9,17H

InChIKey:
FUXBKWOAAPDDGE-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))ccnco5)ccccnc6

Functional groups:
cO, cnc, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2cnc(-c3cccnc3)o2)cc1

Scaffold Graph/Node level:
C1CCC(C2CNC(C3CCCNC3)O2)CC1

Scaffold Graph level:
C1CCC(C2CCC(C3CCCCC3)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Azoles

ClassyFire Subclass: Oxazoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids, Nicotinic acid alkaloids

NP Classifier Class: Oxazole alkaloids, Pyridine alkaloids

NP-Likeness score: -0.73

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Chemical structure download