Summary

IMPPAT Phytochemical identifier: IMPHY004929

Phytochemical name: Juglanin

Synonymous chemical names:
juglanin

External chemical identifiers:
CID:5318717, ChEMBL:CHEMBL469440, ChEBI:167534, ZINC:ZINC000033832091, SureChEMBL:SCHEMBL16618210, MolPort-039-337-099

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Chemical structure information

SMILES:
OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O

InChI:
InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2/t13-,15-,17+,20-/m0/s1

InChIKey:
POQICXMTUPVZMX-UXYNSRGZSA-N

DeepSMILES:
OC[C@@H]O[C@H][C@@H][C@H]5O))O))Occoccc6=O))cO)ccc6)O)))))))cccccc6))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCO2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCO1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC1

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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: 2.121

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Chemical structure download