Summary

IMPPAT Phytochemical identifier: IMPHY014392

Phytochemical name: Isofischeric acid

Synonymous chemical names:
isofischeric acid

External chemical identifiers:
CID:24867644, ChEMBL:CHEMBL1513076, ZINC:ZINC000004104813

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Chemical structure information

SMILES:
C=C[C@]1(C)Cc2occ(c2C[C@H]1C(=C)C(=O)O)C

InChI:
InChI=1S/C15H18O3/c1-5-15(4)7-13-11(9(2)8-18-13)6-12(15)10(3)14(16)17/h5,8,12H,1,3,6-7H2,2,4H3,(H,16,17)/t12-,15+/m0/s1

InChIKey:
VZTBSJNBYKYYRW-SWLSCSKDSA-N

DeepSMILES:
C=C[C@]C)Ccoccc5C[C@H]9C=C)C=O)O))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c(o1)CCCC2

Scaffold Graph/Node level:
C1CCC2OCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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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: Sesquiterpenoids

NP Classifier Class: Elemane sesquiterpenoids

NP-Likeness score: 2.626

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Chemical structure download