Summary

IMPPAT Phytochemical identifier: IMPHY007451

Phytochemical name: Cryptochlorogenic acid

Synonymous chemical names:
4-caffeoylquinic acid, 4-o-caffeoylquinic acid, cryptochlorogenic acid

External chemical identifiers:
CID:9798666, ZINC:ZINC000031154929

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Chemical structure information

SMILES:
O=C(OC1[C@H](O)CC(C[C@H]1O)(O)C(=O)O)/C=C/c1ccc(c(c1)O)O

InChI:
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14?,16?/m1/s1

InChIKey:
GYFFKZTYYAFCTR-AVXJPILUSA-N

DeepSMILES:
O=COC[C@H]O)CCC[C@H]6O)))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)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: 1.98

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Chemical structure download