Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000594

Phytochemical name: Acetylbalchanolide

Synonymous chemical names:
acetylbalchanolide

External chemical identifiers:
CID:CID_101596794, ChEBI:CHEBI:172140

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Chemical structure information

SMILES:
CC(=O)O[C@H]1C/C(=C\CC/C(=C\[C@@H]2[C@@H]1[C@H](C)C(=O)O2)/C)/C

InChI:
InChI=1S/C17H24O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,12,14-16H,5,7-8H2,1-4H3/b10-6-,11-9-/t12-,14-,15+,16+/m0/s1

InChIKey:
MNQOAYZWZSDAKZ-PBKMLNJOSA-N

DeepSMILES:
CC=O)O[C@H]C/C=C\CC/C=C\[C@@H][C@@H]%10[C@H]C)C=O)O5))))))/C)))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC=CCCC=CC2O1

Scaffold Graph/Node level:
OC1CC2CCCCCCCCC2O1

Scaffold Graph level:
CC1CC2CCCCCCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 3.178

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Chemical structure download