Summary

IMPPAT Phytochemical identifier: IMPHY011891

Phytochemical name: 4,5-Di-O-caffeoylquinic acid

Synonymous chemical names:
4,5-di-o-caffeoylquinic acid, 4,5-dicaffeoylquinic acid

External chemical identifiers:
CID:6474309, ChEMBL:CHEMBL177126, ChEBI:141136, ZINC:ZINC000013556374, FDASRS:E57A0DKE0B, SureChEMBL:SCHEMBL18317176, MolPort-001-740-223

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Chemical structure information

SMILES:
O=C(O[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(O)C(=O)O)/C=C/c1ccc(c(c1)O)O

InChI:
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1

InChIKey:
UFCLZKMFXSILNL-RVXRWRFUSA-N

DeepSMILES:
O=CO[C@H][C@H]O)C[C@]C[C@H]6OC=O)/C=C/cccccc6)O))O)))))))))))O)C=O)O)))))))/C=C/cccccc6)O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCCCC1OC(=O)C=Cc1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCCCC1OC(O)CCC1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCCCC1CC(C)CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.642

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Chemical structure download