Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009317

Phytochemical name: 3,7-Cyclodecadien-1-one, 3,7-dimethyl-10-(1-methylethylidene)-, (E,E)-

Synonymous chemical names:
(e,e)-germacrone

External chemical identifiers:
CID:CID_5317571, ChEMBL:CHEMBL3309453, ZINC:ZINC000100152349, SureChEMBL:SCHEMBL16058370, MolPort-039-052-323

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Chemical structure information

SMILES:
C/C/1=C/CC(=C(C)C)C(=O)C/C(=C\CC1)/C

InChI:
InChI=1S/C15H22O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h7-8H,5-6,9-10H2,1-4H3/b12-8-,13-7-

InChIKey:
CAULGCQHVOVVRN-SVGXSMIJSA-N

DeepSMILES:
C/C=C/CC=CC)C))C=O)C/C=C\CC\%10)))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC=CCCC=CCC1=O

Scaffold Graph/Node level:
CC1CCCCCCCCC1O

Scaffold Graph level:
CC1CCCCCCCCC1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 2.61

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Chemical structure download