Summary

IMPPAT Phytochemical identifier: IMPHY013423

Phytochemical name: Isoswertisin 4'-O-glucoside

Synonymous chemical names:
isoswertisin-4'-o-glucoside

External chemical identifiers:
CID:44258348

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)c(c(cc3O)OC)[C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)C(C([C@@H]1O)O)O

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

InChIKey:
ZCDDNVDFOHBRBE-SKDSQZTMSA-N

DeepSMILES:
OCCO[C@@H]Occcccc6))ccc=O)cco6)cccc6O)))OC)))[C@@H]OCCO))[C@H][C@@H]C6O))O))O))))))))))))))))CC[C@@H]6O))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(-c2ccc(OC3CCCCO3)cc2)oc2c(C3CCCCO3)cccc12

Scaffold Graph/Node level:
OC1CC(C2CCC(OC3CCCCO3)CC2)OC2C1CCCC2C1CCCCO1

Scaffold Graph level:
CC1CC(C2CCC(CC3CCCCC3)CC2)CC2C1CCCC2C1CCCCC1

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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: 1.669

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Chemical structure download