Summary

IMPPAT Phytochemical identifier: IMPHY017152

Phytochemical name: Carlina oxide

Synonymous chemical names:
benzyl 2-furylacetylene

External chemical identifiers:
CID:164634, ChEBI:3420, SureChEMBL:SCHEMBL11272511, MolPort-046-588-202

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Chemical structure information

SMILES:
c1ccc(cc1)CC#Cc1ccco1

InChI:
InChI=1S/C13H10O/c1-2-6-12(7-3-1)8-4-9-13-10-5-11-14-13/h1-3,5-7,10-11H,8H2

InChIKey:
ICRHFCVRNWSKQH-UHFFFAOYSA-N

DeepSMILES:
cccccc6))CC#Ccccco5

Functional groups:
cC#CC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(#Cc1ccco1)Cc1ccccc1

Scaffold Graph/Node level:
C1CCC(CCCC2CCCO2)CC1

Scaffold Graph level:
C1CCC(CCCC2CCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.005

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Chemical structure download