Summary

IMPPAT Phytochemical identifier: IMPHY006250

Phytochemical name: Lanierone

Synonymous chemical names:
lanierone

External chemical identifiers:
CID:642486, SureChEMBL:SCHEMBL1301789

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Chemical structure information

SMILES:
CC1=CC(C)(C)C=C(C1=O)O

InChI:
InChI=1S/C9H12O2/c1-6-4-9(2,3)5-7(10)8(6)11/h4-5,10H,1-3H3

InChIKey:
GKOBUKITZSFCJC-UHFFFAOYSA-N

DeepSMILES:
CC=CCC)C)C=CC6=O))O

Functional groups:
CC1=CCC=C(O)C1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC=C1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 1.505

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Chemical structure download