Summary

IMPPAT Phytochemical identifier: IMPHY007304

Phytochemical name: Shonachalin A

Synonymous chemical names:
shonachalin a

External chemical identifiers:
CID:90477849

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Chemical structure information

SMILES:
C/C/1=C/C2OC(=O)C(C2C(CC(=C)C(CC1)O)O)C

InChI:
InChI=1S/C15H22O4/c1-8-4-5-11(16)9(2)7-12(17)14-10(3)15(18)19-13(14)6-8/h6,10-14,16-17H,2,4-5,7H2,1,3H3/b8-6-

InChIKey:
GRUOWKYRKACQKC-VURMDHGXSA-N

DeepSMILES:
C/C=C/COC=O)CC5CCC=C)CCC%13))O))))O)))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC=CC2OC(=O)CC2CC1

Scaffold Graph/Node level:
CC1CCCCCC2OC(O)CC2CC1

Scaffold Graph level:
CC1CCCCCC2CC(C)CC2CC1

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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: 3.527

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Chemical structure download