Summary

IMPPAT Phytochemical identifier: IMPHY000834

Phytochemical name: Kuraridin

Synonymous chemical names:
kuraridin

External chemical identifiers:
CID:44428631, ChEMBL:CHEMBL243362, ZINC:ZINC000013817033

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Chemical structure information

SMILES:
COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1O)O)O)C[C@H](C(=C)C)CC=C(C)C

InChI:
InChI=1S/C26H30O6/c1-15(2)6-7-18(16(3)4)12-20-23(30)14-24(32-5)25(26(20)31)21(28)11-9-17-8-10-19(27)13-22(17)29/h6,8-11,13-14,18,27,29-31H,3,7,12H2,1-2,4-5H3/b11-9+/t18-/m1/s1

InChIKey:
PIAPWPAWQGDOMN-SXAWMYDMSA-N

DeepSMILES:
COcccO)ccc6C=O)/C=C/cccccc6O)))O)))))))))O))C[C@H]C=C)C))CC=CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Linear 1,3-diarylpropanoids

ClassyFire Subclass: Chalcones and dihydrochalcones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 1.977

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Chemical structure download