Summary

IMPPAT Phytochemical identifier: IMPHY013404

Phytochemical name: Echioidinin 5-O-glucoside

Synonymous chemical names:
echioidinin 5-o-glucoside

External chemical identifiers:
CID:44257610

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2cc(OC)cc3c2c(=O)cc(o3)c2ccccc2O)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C22H22O10/c1-29-10-6-15-18(13(25)8-14(30-15)11-4-2-3-5-12(11)24)16(7-10)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/t17?,19-,20+,21?,22-/m1/s1

InChIKey:
KDNHFIDMSOTHOV-BLQBXXAQSA-N

DeepSMILES:
OCCO[C@@H]OcccOC))ccc6c=O)cco6)cccccc6O)))))))))))))))))C[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=c1cc(-c2ccccc2)oc2cccc(OC3CCCCO3)c12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCC(OC3CCCCO3)C12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3)C12

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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: 1.749

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Chemical structure download