Summary

IMPPAT Phytochemical identifier: IMPHY006130

Phytochemical name: Chelidonic acid

Synonymous chemical names:
chelidonic acid, chelidonic-acid

External chemical identifiers:
CID:7431, ChEBI:3586, ZINC:ZINC000000125011, FDASRS:T33U4W5K6O, SureChEMBL:SCHEMBL70569, MolPort-000-928-005

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Chemical structure information

SMILES:
OC(=O)c1oc(cc(=O)c1)C(=O)O

InChI:
InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)

InChIKey:
PBAYDYUZOSNJGU-UHFFFAOYSA-N

DeepSMILES:
OC=O)coccc=O)c6)))C=O)O

Functional groups:
c=O, cC(=O)O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccocc1

Scaffold Graph/Node level:
OC1CCOCC1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrans

ClassyFire Subclass: Pyranones and derivatives

NP Classifier Biosynthetic pathway: Polyketides

NP-Likeness score: 0.513

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Chemical structure download