Summary

IMPPAT Phytochemical identifier: IMPHY015598

Phytochemical name: 1-(4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2-buten-1-one

Synonymous chemical names:
damascone, beta 3-hydroxy

External chemical identifiers:
CID:6420999, ChEBI:168043, SureChEMBL:SCHEMBL11788398

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Chemical structure information

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

InChI:
InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3/b6-5+

InChIKey:
UPRXEFYRIACHQZ-AATRIKPKSA-N

DeepSMILES:
C/C=C/C=O)C=CC)CCCC6C)C)))O

Functional groups:
C/C=C/C(=O)C(C)=C(C)C, 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: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-)

NP-Likeness score: 2.076

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Chemical structure download