Summary

IMPPAT Phytochemical identifier: IMPHY004361

Phytochemical name: Kuraridinol

Synonymous chemical names:
kuraridinol

External chemical identifiers:
CID:5318880, ChEBI:81094

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Chemical structure information

SMILES:
COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1O)O)O)CC(C(=C)C)CCC(O)(C)C

InChI:
InChI=1S/C26H32O7/c1-15(2)17(10-11-26(3,4)32)12-19-22(30)14-23(33-5)24(25(19)31)20(28)9-7-16-6-8-18(27)13-21(16)29/h6-9,13-14,17,27,29-32H,1,10-12H2,2-5H3/b9-7+

InChIKey:
YXLKVASXUULQJH-VQHVLOKHSA-N

DeepSMILES:
COcccO)ccc6C=O)/C=C/cccccc6O)))O)))))))))O))CCC=C)C))CCCO)C)C

Functional groups:
C=C(C)C, CO, 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: 1.827

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Chemical structure download