Summary

IMPPAT Phytochemical identifier: IMPHY010158

Phytochemical name: Eupalin

Synonymous chemical names:
eupalin

External chemical identifiers:
CID:5458259, ChEMBL:CHEMBL483203, ZINC:ZINC000033913321

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Chemical structure information

SMILES:
COc1c(OC)cc2c(c1O)c(=O)c(c(o2)c1ccc(cc1)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C23H24O11/c1-9-15(25)18(28)19(29)23(32-9)34-22-17(27)14-12(8-13(30-2)21(31-3)16(14)26)33-20(22)10-4-6-11(24)7-5-10/h4-9,15,18-19,23-26,28-29H,1-3H3/t9-,15-,18+,19+,23-/m0/s1

InChIKey:
CXVSHWFUBVZVSW-YPNBZCAISA-N

DeepSMILES:
COccOC))cccc6O))c=O)cco6)cccccc6))O))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O

Functional groups:
CO, c=O, cO, cOC, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.921

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Chemical structure download