Summary

IMPPAT Phytochemical identifier: IMPHY006261

Phytochemical name: Cimicifugic acid B

Synonymous chemical names:
cimicifugic acid b

External chemical identifiers:
CID:6449880, ChEMBL:CHEMBL500586, ZINC:ZINC000015219274, FDASRS:RMQ0SKL6CI, MolPort-019-937-196

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Chemical structure information

SMILES:
COc1ccc(cc1O)/C=C/C(=O)O[C@@H]([C@@](C(=O)O)(Cc1ccc(c(c1)O)O)O)C(=O)O

InChI:
InChI=1S/C21H20O11/c1-31-16-6-3-11(8-15(16)24)4-7-17(25)32-18(19(26)27)21(30,20(28)29)10-12-2-5-13(22)14(23)9-12/h2-9,18,22-24,30H,10H2,1H3,(H,26,27)(H,28,29)/b7-4+/t18-,21-/m1/s1

InChIKey:
YVHLLZXSGPDXOA-ZHBFVYIWSA-N

DeepSMILES:
COcccccc6O)))/C=C/C=O)O[C@@H][C@@]C=O)O))Ccccccc6)O))O))))))O))C=O)O

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: 1.322

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Chemical structure download