Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003487

Phytochemical name: Germacrone

Synonymous chemical names:
germacrome, Germacrone, germacron, germacrone

External chemical identifiers:
CID:CID_6436348, ChEMBL:CHEMBL116810, ChEBI:CHEBI:80830, ZINC:ZINC000031308583, SureChEMBL:SCHEMBL2551615, MolPort-020-005-710

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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-SWZPTJTJSA-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