Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006336

Phytochemical name: Germacr-1(10)-ene-5,8-dione

Synonymous chemical names:
curdione, Germacr-1(10)-ene-5,8-dione, Curdione

External chemical identifiers:
CID:CID_6441391, ChEMBL:CHEMBL113942, ZINC:ZINC000012153222, SureChEMBL:SCHEMBL3297349, MolPort-020-006-015

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Chemical structure information

SMILES:
C/C/1=C\CC[C@H](C)C(=O)C[C@H](C(=O)C1)C(C)C

InChI:
InChI=1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/b11-6+/t12-,13-/m0/s1

InChIKey:
KDPFMRXIVDLQKX-NHFJXKHHSA-N

DeepSMILES:
C/C=C\CC[C@H]C)C=O)C[C@H]C=O)C\%10))CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC=CCCCC(=O)CC1

Scaffold Graph/Node level:
OC1CCCCCCC(O)CC1

Scaffold Graph level:
CC1CCCCCCC(C)CC1

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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: 2.453

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Chemical structure download