Summary

IMPPAT Phytochemical identifier: IMPHY009446

Phytochemical name: Egonol glucoside

Synonymous chemical names:
egonolglucoside

External chemical identifiers:
CID:485187, ChEMBL:CHEMBL470983, ChEBI:134480, ZINC:ZINC000032052683

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OCCCc2cc(OC)c3c(c2)cc(o3)c2ccc3c(c2)OCO3)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C25H28O10/c1-30-19-8-13(3-2-6-31-25-23(29)22(28)21(27)20(11-26)35-25)7-15-10-17(34-24(15)19)14-4-5-16-18(9-14)33-12-32-16/h4-5,7-10,20-23,25-29H,2-3,6,11-12H2,1H3/t20-,21-,22+,23-,25-/m1/s1

InChIKey:
RAMYDZNQLYKTGB-MXCHMSEPSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCCCcccOC))ccc6)cco5)cccccc6)OCO5)))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@@H](C)OC, c1cOCO1, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2oc(-c3ccc4c(c3)OCO4)cc2cc1CCCOC1CCCCO1

Scaffold Graph/Node level:
C1CCC(OCCCC2CCC3OC(C4CCC5OCOC5C4)CC3C2)OC1

Scaffold Graph level:
C1CCC(CCCCC2CCC3CC(C4CCC5CCCC5C4)CC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 1.274

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Chemical structure download