Summary

IMPPAT Phytochemical identifier: IMPHY006206

Phytochemical name: Fukinolic acid

Synonymous chemical names:
fukinolic acid

External chemical identifiers:
CID:6441059, ChEMBL:CHEMBL487192, ZINC:ZINC000031155506, FDASRS:OLL8DU5J30, SureChEMBL:SCHEMBL18371556

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Chemical structure information

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

InChI:
InChI=1S/C20H18O11/c21-12-4-1-10(7-14(12)23)3-6-16(25)31-17(18(26)27)20(30,19(28)29)9-11-2-5-13(22)15(24)8-11/h1-8,17,21-24,30H,9H2,(H,26,27)(H,28,29)/b6-3+/t17-,20-/m1/s1

InChIKey:
ACYXDIZTQDLTCB-UVIKLTKHSA-N

DeepSMILES:
O=CO[C@@H][C@@]C=O)O))Ccccccc6)O))O))))))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)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: 1.268

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Chemical structure download