Summary

IMPPAT Phytochemical identifier: IMPHY009808

Phytochemical name: Pyridine, 3-[5-[4-[(3-methyl-2-butenyl)oxy]phenyl]-2-oxazolyl]-

Synonymous chemical names:
o-(3,3-dimethyl allyl)-halfordinol, o-(3,3-dimethylallyl)-halfordinol, o-isopentenylhalfordinol

External chemical identifiers:
CID:617263, ChEMBL:CHEMBL4066077, ChEBI:174930

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Chemical structure information

SMILES:
CC(=CCOc1ccc(cc1)c1cnc(o1)c1cccnc1)C

InChI:
InChI=1S/C19H18N2O2/c1-14(2)9-11-22-17-7-5-15(6-8-17)18-13-21-19(23-18)16-4-3-10-20-12-16/h3-10,12-13H,11H2,1-2H3

InChIKey:
CPMFTHYYYPZYOB-UHFFFAOYSA-N

DeepSMILES:
CC=CCOcccccc6))ccnco5)ccccnc6)))))))))))))))))C

Functional groups:
CC=C(C)C, cOC, 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: -0.404

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Chemical structure download