Summary

IMPPAT Phytochemical identifier: IMPHY002232

Phytochemical name: Acetoxyneocurdione

Synonymous chemical names:
acetoxyneocurdione

External chemical identifiers:
CID:101528956

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Chemical structure information

SMILES:
CC(=O)OCC([C@H]1CC(=O)[C@@H](C)CC/C=C(CC1=O)/C)C

InChI:
InChI=1S/C17H26O4/c1-11-6-5-7-12(2)16(19)9-15(17(20)8-11)13(3)10-21-14(4)18/h6,12-13,15H,5,7-10H2,1-4H3/b11-6-/t12-,13?,15+/m0/s1

InChIKey:
NROLLRKCRCVSPY-XCTQNDADSA-N

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

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

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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: 2.243

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Chemical structure download