Summary

IMPPAT Phytochemical identifier: IMPHY009959

Phytochemical name: Egonol gentiobioside

Synonymous chemical names:
egonolgentiobioside

External chemical identifiers:
CID:74960882

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Chemical structure information

SMILES:
OCC1OC(OCC2OC(OCCCc3cc(OC)c4c(c3)cc(o4)c3ccc4c(c3)OCO4)C(C(C2O)O)O)C(C(C1O)O)O

InChI:
InChI=1S/C31H38O15/c1-39-20-8-14(7-16-10-18(44-29(16)20)15-4-5-17-19(9-15)43-13-42-17)3-2-6-40-30-27(37)26(36)24(34)22(46-30)12-41-31-28(38)25(35)23(33)21(11-32)45-31/h4-5,7-10,21-28,30-38H,2-3,6,11-13H2,1H3

InChIKey:
NBGJGWFIDMDCAW-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCOCOCCCcccOC))ccc6)cco5)cccccc6)OCO5)))))))))))))))))))CCC6O))O))O)))))))CCC6O))O))O

Functional groups:
CO, COC(C)OC, c1cOCO1, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2oc(-c3ccc4c(c3)OCO4)cc2cc1CCCOC1CCCC(COC2CCCCO2)O1

Scaffold Graph/Node level:
C1CCC(OCC2CCCC(OCCCC3CCC4OC(C5CCC6OCOC6C5)CC4C3)O2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CCCCC3CCC4CC(C5CCC6CCCC6C5)CC4C3)C2)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: 1.141

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Chemical structure download