Summary

IMPPAT Phytochemical identifier: IMPHY013419

Phytochemical name: Isoetin 2'-xyloside

Synonymous chemical names:
isoetin 2'-xyloside

External chemical identifiers:
CID:44258284

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)oc(cc2=O)c1cc(O)c(cc1O[C@@H]1OC[C@H]([C@@H](C1O)O)O)O

InChI:
InChI=1S/C20H18O11/c21-7-1-11(24)17-12(25)5-14(30-16(17)2-7)8-3-9(22)10(23)4-15(8)31-20-19(28)18(27)13(26)6-29-20/h1-5,13,18-24,26-28H,6H2/t13-,18+,19?,20+/m1/s1

InChIKey:
KDJLAZUNMUDLGA-NULQBSDYSA-N

DeepSMILES:
OcccO)ccc6)occc6=O)))cccO)ccc6O[C@@H]OC[C@H][C@@H]C6O))O))O))))))))O

Functional groups:
CO, c=O, cO, 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: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.934

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Chemical structure download