Summary

IMPPAT Phytochemical identifier: IMPHY006322

Phytochemical name: Safranal

Synonymous chemical names:
2,6,6-trimethyl-1,3-cyclohexadien-1-carboxaldehyde(safranal), 2,6,6-trimethyl-1,3-cyclohexadiene-1-carboxaldehyde, safranal, satranal

External chemical identifiers:
CID:61041, ChEMBL:CHEMBL3183495, ChEBI:53169, ZINC:ZINC000001851022, FDASRS:4393FR07EA, SureChEMBL:SCHEMBL23561, MolPort-003-960-107

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Chemical structure information

SMILES:
O=CC1=C(C)C=CCC1(C)C

InChI:
InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3

InChIKey:
SGAWOGXMMPSZPB-UHFFFAOYSA-N

DeepSMILES:
O=CC=CC)C=CCC6C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCC=C1

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: Organic oxides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-)

NP-Likeness score: 2.881

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Chemical structure download