Summary

IMPPAT Phytochemical identifier: IMPHY010855

Phytochemical name: 4-Hydroxy-2-(1-methylethenyl)-2,3-dihydrobenzofuran-5-carboxylic acid

Synonymous chemical names:
tubaic acid

External chemical identifiers:
CID:3919910, ChEMBL:CHEMBL1479987, ChEBI:91480, SureChEMBL:SCHEMBL4279694

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Chemical structure information

SMILES:
CC(=C)C1Oc2c(C1)c(O)c(cc2)C(=O)O

InChI:
InChI=1S/C12H12O4/c1-6(2)10-5-8-9(16-10)4-3-7(11(8)13)12(14)15/h3-4,10,13H,1,5H2,2H3,(H,14,15)

InChIKey:
CMXGHLJKXLIMAQ-UHFFFAOYSA-N

DeepSMILES:
CC=C)COccC5)cO)ccc6))C=O)O

Functional groups:
C=C(C)C, cC(=O)O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCO2

Scaffold Graph/Node level:
C1CCC2OCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids, Terpenoids

NP-Likeness score: 1.854

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Chemical structure download