Summary

IMPPAT Phytochemical identifier: IMPHY001909

Phytochemical name: Cimicifugic acid D

Synonymous chemical names:
cimicifugic acid d

External chemical identifiers:
CID:11742743, ChEMBL:CHEMBL1095596, ZINC:ZINC000036401961, FDASRS:D2PCW55V6N

---

Chemical structure information

SMILES:
O=C(O[C@@H]([C@@](C(=O)O)(Cc1ccc(cc1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O

InChI:
InChI=1S/C20H18O10/c21-13-5-1-12(2-6-13)10-20(29,19(27)28)17(18(25)26)30-16(24)8-4-11-3-7-14(22)15(23)9-11/h1-9,17,21-23,29H,10H2,(H,25,26)(H,27,28)/b8-4+/t17-,20-/m1/s1

InChIKey:
MTGTYFYLZVUKQG-ZUVWSUMTSA-N

DeepSMILES:
O=CO[C@@H][C@@]C=O)O))Ccccccc6))O))))))O))C=O)O))))/C=C/cccccc6)O))O

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

---

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

---

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: 1.331

---

Chemical structure download