Summary

IMPPAT Phytochemical identifier: IMPHY012758

Phytochemical name: Cunaniol

Synonymous chemical names:
ichthyothereol

External chemical identifiers:
CID:5282248, ChEBI:34657, SureChEMBL:SCHEMBL8685685

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Chemical structure information

SMILES:
CC#CC#CC#C/C=C/C1OCCCC1O

InChI:
InChI=1S/C14H14O2/c1-2-3-4-5-6-7-8-11-14-13(15)10-9-12-16-14/h8,11,13-15H,9-10,12H2,1H3/b11-8+

InChIKey:
WFJPISZWZQHNLX-DHZHZOJOSA-N

DeepSMILES:
CC#CC#CC#C/C=C/COCCCC6O

Functional groups:
CC#CC#CC#C/C=C/C, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOCC1

Scaffold Graph/Node level:
C1CCOCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxanes

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: 2.482

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Chemical structure download