Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001285

Phytochemical name: Damascenone

Synonymous chemical names:
trans-β-damascenone, β-damascenone, beta-damascenone, Damascenone-beta, damascenone, β-(e)-damascenone, (e)-b-damascenone, Damascenone, β-, trans- β -damascenone, Damascenone, trans-β -damascenone, β-damascenone*

External chemical identifiers:
CID:CID_5366074, ChEMBL:CHEMBL3733030, ChEBI:CHEBI:67251, ZINC:ZINC000100070359, FDASRS:U66V25TBO0, SureChEMBL:SCHEMBL80947, MolPort-003-846-126

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Chemical structure information

SMILES:
C/C=C/C(=O)C1=C(C)C=CCC1(C)C

InChI:
InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+

InChIKey:
POIARNZEYGURDG-FNORWQNLSA-N

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

Functional groups:
C/C=C/C(=O)C1=C(C)C=CCC1

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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: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-), Megastigmanes

NP-Likeness score: 1.876

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Chemical structure download