Summary

IMPPAT Phytochemical identifier: IMPHY009766

Phytochemical name: Terpinen-4-ol acetate

Synonymous chemical names:
terpinen-4-ol acetate, terpinene-4-ol acetate

External chemical identifiers:
CID:68749986, SureChEMBL:SCHEMBL3700863

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Chemical structure information

SMILES:
CC(=O)OC1C(C(=C2CC1C2(C)C)C)C1(CC2CC(=C1C)C2(C)C)C1CC2CC(=C1C)C2(C)C

InChI:
InChI=1S/C32H46O2/c1-16-22-11-20(29(22,5)6)12-24(16)32(15-21-13-25(18(32)3)30(21,7)8)27-17(2)23-14-26(31(23,9)10)28(27)34-19(4)33/h20-21,24,26-28H,11-15H2,1-10H3

InChIKey:
BRGJFCICCOEPPB-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCC=CCC6C4C)C)))))C))CCCCC=C6C))C4C)C))))))CCCCC=C6C))C4C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(C2)CC1C1(C2C=C3CC(C3)C2)C=C2CC(C2)C1

Scaffold Graph/Node level:
C1C2CC1CC(C1(C3CC4CC(C4)C3)CC3CC(C3)C1)C2

Scaffold Graph level:
C1C2CC1CC(C1(C3CC4CC(C4)C3)CC3CC(C3)C1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Monocyclic monoterpenoids

NP-Likeness score: 1.84

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Chemical structure download