Summary

IMPPAT Phytochemical identifier: IMPHY012278

Phytochemical name: Lyral

Synonymous chemical names:
lyral

External chemical identifiers:
CID:91604, ChEMBL:CHEMBL3182066, FDASRS:QUE43B9Z2Q, SureChEMBL:SCHEMBL112060, MolPort-006-126-388

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Chemical structure information

SMILES:
O=CC1CCC(=CC1)CCCC(O)(C)C

InChI:
InChI=1S/C13H22O2/c1-13(2,15)9-3-4-11-5-7-12(10-14)8-6-11/h5,10,12,15H,3-4,6-9H2,1-2H3

InChIKey:
ORMHZBNNECIKOH-UHFFFAOYSA-N

DeepSMILES:
O=CCCCC=CC6))CCCCO)C)C

Functional groups:
CC=C(C)C, CC=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: 1.733

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Chemical structure download