Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006554

Phytochemical name: Chicoric acid

Synonymous chemical names:
chicoric acid, cichoric-acid, chicoric-acid, cichoric acid

External chemical identifiers:
CID:CID_5281764, ChEMBL:CHEMBL282731, ChEBI:CHEBI:3594, ZINC:ZINC000004098726, FDASRS:S4YY3V8YHD, SureChEMBL:SCHEMBL964775, MolPort-006-069-098

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Chemical structure information

SMILES:
O=C(O[C@H]([C@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O

InChI:
InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1

InChIKey:
YDDGKXBLOXEEMN-IABMMNSOSA-N

DeepSMILES:
O=CO[C@H][C@H]C=O)O))OC=O)/C=C/cccccc6)O))O))))))))))C=O)O))))/C=C/cccccc6)O))O

Functional groups:
c/C=C/C(=O)OC, CC(=O)O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCCOC(=O)C=Cc1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCCOC(O)CCC1CCCCC1

Scaffold Graph level:
CC(CCCCC(C)CCC1CCCCC1)CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tetracarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.705

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Chemical structure download