Summary

IMPPAT Phytochemical identifier: IMPHY004739

Phytochemical name: Echioidin

Synonymous chemical names:
echioidin

External chemical identifiers:
CID:44257608

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2ccccc2c2cc(=O)c3c(o2)cc(cc3O)OC)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C22H22O10/c1-29-10-6-12(24)18-13(25)8-15(30-16(18)7-10)11-4-2-3-5-14(11)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:
NCWUWWMZUSHZKJ-BLQBXXAQSA-N

DeepSMILES:
OCCO[C@@H]Occcccc6ccc=O)cco6)cccc6O)))OC))))))))))))))))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(-c2ccccc2OC2CCCCO2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2OC2CCCCO2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2CC2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.704

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Chemical structure download