Summary

IMPPAT Phytochemical identifier: IMPHY017883

Phytochemical name: (4S,5S)-Germacrone-4,5-epoxide

Synonymous chemical names:
(4s,5s)-germacrone-4,5-epoxide, germacrone-4,5-epoxide <(4s,5s)->

External chemical identifiers:
CID:91753231

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Chemical structure information

SMILES:
CC1=CCC[C@@]2(C)O[C@H]2CC(=C(C)C)C(=O)C1

InChI:
InChI=1S/C15H22O2/c1-10(2)12-9-14-15(4,17-14)7-5-6-11(3)8-13(12)16/h6,14H,5,7-9H2,1-4H3/t14-,15+/m0/s1

InChIKey:
DWGVRYKQVZGSIB-LSDHHAIUSA-N

DeepSMILES:
CC=CCC[C@@]C)O[C@H]3CC=CC)C))C=O)C%11

Functional groups:
CC(=O)C(C)=C(C)C, CC=C(C)C, C[C@@H]1O[C@@]1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2OC2CCC=CCC1=O

Scaffold Graph/Node level:
CC1CC2OC2CCCCCC1O

Scaffold Graph level:
CC1CCCCCC2CC2CC1C

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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: 3.254

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Chemical structure download