Summary

IMPPAT Phytochemical identifier: IMPHY007784

Phytochemical name: butyl (1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylate

Synonymous chemical names:
chlorogenic acid butyl ester

External chemical identifiers:
CID:6481825

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Chemical structure information

SMILES:
CCCCOC(=O)[C@]1(O)C[C@@H](O)[C@H]([C@@H](C1)OC(=O)C=Cc1ccc(c(c1)O)O)O

InChI:
InChI=1S/C20H26O9/c1-2-3-8-28-19(26)20(27)10-15(23)18(25)16(11-20)29-17(24)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,18,21-23,25,27H,2-3,8,10-11H2,1H3/t15-,16-,18-,20+/m1/s1

InChIKey:
VNLREARKISTOAD-CIWUYKSXSA-N

DeepSMILES:
CCCCOC=O)[C@]O)C[C@@H]O)[C@H][C@@H]C6)OC=O)C=Ccccccc6)O))O))))))))))O

Functional groups:
CO, COC(C)=O, cC=CC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCCCC1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCCCC1

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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: 1.865

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Chemical structure download