Summary

IMPPAT Phytochemical identifier: IMPHY012707

Phytochemical name: Taraxacin

Synonymous chemical names:
taraxacin

External chemical identifiers:
CID:5241825, ChEMBL:CHEMBL449951, SureChEMBL:SCHEMBL456260

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Chemical structure information

SMILES:
CC1=C2C=C3C(=CC(=O)C3=C(CC2OC1=O)C)C

InChI:
InChI=1S/C15H14O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,6,13H,5H2,1-3H3

InChIKey:
BAHMQESJBKGPTE-UHFFFAOYSA-N

DeepSMILES:
CC=CC=CC=CC=O)C5=CCC%10OC%13=O)))))C)))))C

Functional groups:
CC1=CC(=O)C2=C(C)CC3OC(=O)C(C)=C3C=C12

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C=C3C=CC(=O)C3=CCC2O1

Scaffold Graph/Node level:
OC1CC2CC3CCC(O)C3CCC2O1

Scaffold Graph level:
CC1CC2CCC3C(C)CCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Dihydrofurans

ClassyFire Subclass: Furanones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 2.548

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Chemical structure download