Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001159

Phytochemical name: Cinerolon

Synonymous chemical names:
Cinerolon, cinerrolon, z-cinerolone, cinerolone, cinerolon

External chemical identifiers:
CID:CID_5374041, SureChEMBL:SCHEMBL10631200

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Chemical structure information

SMILES:
C/C=C\CC1=C(C)C(CC1=O)O

InChI:
InChI=1S/C10H14O2/c1-3-4-5-8-7(2)9(11)6-10(8)12/h3-4,9,11H,5-6H2,1-2H3/b4-3-

InChIKey:
YLKLJBPHNWWPSF-ARJAWSKDSA-N

DeepSMILES:
C/C=C\CC=CC)CCC5=O)))O

Functional groups:
C/C=C\C, CC1=C(C)C(=O)CC1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC1

Scaffold Graph/Node level:
OC1CCCC1

Scaffold Graph level:
CC1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP-Likeness score: 2.681

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Chemical structure download