Summary

IMPPAT Phytochemical identifier: IMPHY000446

Phytochemical name: Cimicifugic acid E

Synonymous chemical names:
cimicifugic acid e

External chemical identifiers:
CID:10002902, ChEMBL:CHEMBL1095920, ZINC:ZINC000031166504, FDASRS:R8K7J9Q7VA, MolPort-005-945-355

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Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)O[C@@H]([C@@](C(=O)O)(Cc2ccc(cc2)O)O)C(=O)O)ccc1O

InChI:
InChI=1S/C21H20O10/c1-30-16-10-12(4-8-15(16)23)5-9-17(24)31-18(19(25)26)21(29,20(27)28)11-13-2-6-14(22)7-3-13/h2-10,18,22-23,29H,11H2,1H3,(H,25,26)(H,27,28)/b9-5+/t18-,21-/m1/s1

InChIKey:
CAIGUMKGQLGFBR-PZTMCFHLSA-N

DeepSMILES:
COccc/C=C/C=O)O[C@@H][C@@]C=O)O))Ccccccc6))O))))))O))C=O)O)))))))ccc6O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCCCc1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCCCC1CCCCC1

Scaffold Graph level:
CC(CCCCC1CCCCC1)CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic 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: 1.232

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Chemical structure download