Summary

IMPPAT Phytochemical identifier: IMPHY013420

Phytochemical name: Isoetin 7-glucoside-2'-xyloside

Synonymous chemical names:
isoetin 7-glucoside-2'-xyloside

External chemical identifiers:
CID:44258286

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2cc(O)c(cc2O[C@@H]2OC[C@H]([C@@H](C2O)O)O)O)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C26H28O16/c27-6-18-21(34)22(35)24(37)26(42-18)39-8-1-12(30)19-13(31)5-15(40-17(19)2-8)9-3-10(28)11(29)4-16(9)41-25-23(36)20(33)14(32)7-38-25/h1-5,14,18,20-30,32-37H,6-7H2/t14-,18?,20+,21-,22+,23?,24?,25+,26-/m1/s1

InChIKey:
AANLEWIAEUDQBM-XDCTWSHFSA-N

DeepSMILES:
OCCO[C@@H]OcccO)ccc6)occc6=O)))cccO)ccc6O[C@@H]OC[C@H][C@@H]C6O))O))O))))))))O)))))))))))))C[C@H][C@@H]6O))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)oc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2OC2CCCCO2)OC2CC(OC3CCCCO3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2CC2CCCCC2)CC2CC(CC3CCCCC3)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: 1.915

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Chemical structure download