Summary

IMPPAT Phytochemical identifier: IMPHY016578

Phytochemical name: cis-Piperitol, acetate

Synonymous chemical names:
cis-piperitol acetate

External chemical identifiers:
CID:6427492, SureChEMBL:SCHEMBL1172762

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Chemical structure information

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

InChI:
InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h7-8,11-12H,5-6H2,1-4H3/t11-,12-/m0/s1

InChIKey:
NADGBBLSBLDJEH-RYUDHWBXSA-N

DeepSMILES:
CC=O)O[C@H]C=CC)CC[C@H]6CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Furofuranoid lignans

NP-Likeness score: 2.685

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Chemical structure download