Summary

IMPPAT Phytochemical identifier: IMPHY013424

Phytochemical name: Isoswertisin 5-O-glucoside

Synonymous chemical names:
isoswertisin 5-o-glucoside, isoswertisin-5-o-glucoside

External chemical identifiers:
CID:44258349

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Chemical structure information

SMILES:
OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(OC)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O

InChI:
InChI=1S/C28H32O15/c1-39-14-7-15(42-28-25(38)23(36)21(34)17(9-30)43-28)18-12(32)6-13(10-2-4-11(31)5-3-10)40-26(18)19(14)27-24(37)22(35)20(33)16(8-29)41-27/h2-7,16-17,20-25,27-31,33-38H,8-9H2,1H3/t16?,17?,20-,21-,22+,23+,24?,25?,27+,28-/m1/s1

InChIKey:
BDXOJJDLYMCIFK-FPLGPEGNSA-N

DeepSMILES:
OCCO[C@H]C[C@H][C@@H]6O))O))O))ccOC))cccc6occc6=O)))cccccc6))O)))))))))O[C@@H]OCCO))[C@H][C@@H]C6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)ccc(OC3CCCCO3)c12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C(C3CCCCO3)CCC(OC3CCCCO3)C12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C(C3CCCCC3)CCC(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: 1.728

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Chemical structure download