Summary

IMPPAT Phytochemical identifier: IMPHY017711

Phytochemical name: Xanthorrhizyl acetate

Synonymous chemical names:
c17h24o2 (xanthorrhizyl acetate)

External chemical identifiers:
CID:73227702

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Chemical structure information

SMILES:
CC(=CCCC(c1ccc(c(c1)OC(=O)C)C)C)C

InChI:
InChI=1S/C17H24O2/c1-12(2)7-6-8-13(3)16-10-9-14(4)17(11-16)19-15(5)18/h7,9-11,13H,6,8H2,1-5H3

InChIKey:
XKMCYLNZRAOBOP-UHFFFAOYSA-N

DeepSMILES:
CC=CCCCcccccc6)OC=O)C))))C)))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

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: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 0.981

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Chemical structure download