Summary

IMPPAT Phytochemical identifier: IMPHY010140

Phytochemical name: (3E,7E,10E)-10-(1-hydroxypropan-2-ylidene)-3,7-dimethylcyclodeca-3,7-dien-1-one

Synonymous chemical names:
13-hydroxy-germacrone, 13-hydroxygermacrone

External chemical identifiers:
CID:10399140, ChEMBL:CHEMBL432640, ZINC:ZINC000027084305, MolPort-021-804-466

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Chemical structure information

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

InChI:
InChI=1S/C15H22O2/c1-11-5-4-6-12(2)9-15(17)14(8-7-11)13(3)10-16/h6-7,16H,4-5,8-10H2,1-3H3/b11-7+,12-6+,14-13+

InChIKey:
OYONKNQJEXRUQZ-UPXYLJBOSA-N

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

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

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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: 2.81

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Chemical structure download