Summary

IMPPAT Phytochemical identifier: IMPHY012880

Phytochemical name: Peganetin

Synonymous chemical names:
peganetin, peganetin[acacetin-7-o-(rhamnosyl-(1→4'')-gluco-(1→6'')-6''-o-acetyl-sophiroside]

External chemical identifiers:
CID:5491743

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Chemical structure information

SMILES:
COc1ccc(cc1)c1oc2cc(OC3OC(COC4OC(CO)C(C(C4O)O)O)C(C(C3OC3OC(COC(=O)C)C(C(C3O)O)O)O)OC3OC(C)C(C(C3O)O)O)cc(c2c(=O)c1)O

InChI:
InChI=1S/C42H54O25/c1-14-27(47)30(50)34(54)40(60-14)66-37-25(13-59-39-33(53)31(51)28(48)23(11-43)63-39)65-42(38(36(37)56)67-41-35(55)32(52)29(49)24(64-41)12-58-15(2)44)61-18-8-19(45)26-20(46)10-21(62-22(26)9-18)16-4-6-17(57-3)7-5-16/h4-10,14,23-25,27-43,45,47-56H,11-13H2,1-3H3

InChIKey:
QOZYYIZALVCMCA-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))cocccOCOCCOCOCCO))CCC6O))O))O)))))))CCC6OCOCCOC=O)C))))CCC6O))O))O)))))))O))OCOCC)CCC6O))O))O)))))))))))ccc6c=O)c%10)))O

Functional groups:
CO, COC(C)=O, COC(C)OC, c=O, cO, cOC, cOC(C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc(OC3OC(COC4CCCCO4)C(OC4CCCCO4)CC3OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3OC(COC4CCCCO4)C(OC4CCCCO4)CC3OC3CCCCO3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CC(CCC4CCCCC4)C(CC4CCCCC4)CC3CC3CCCCC3)CCC12

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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: Flavones

NP-Likeness score: 1.521

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Chemical structure download