Summary

IMPPAT Phytochemical identifier: IMPHY009783

Phytochemical name: Scoparin 2''-O-glucoside

Synonymous chemical names:
scoparin-2"-o-glucoside, scoparin-2''-o-glucoside, scoparin-2”-o-glucoside

External chemical identifiers:
CID:44258166

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Chemical structure information

SMILES:
OCC1O[C@H](C([C@H]([C@@H]1O)O)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)OC)O)O

InChI:
InChI=1S/C28H32O16/c1-40-15-4-9(2-3-10(15)31)14-6-13(34)18-11(32)5-12(33)19(25(18)41-14)26-27(23(38)21(36)16(7-29)42-26)44-28-24(39)22(37)20(35)17(8-30)43-28/h2-6,16-17,20-24,26-33,35-39H,7-8H2,1H3/t16?,17?,20-,21-,22+,23+,24?,26+,27?,28+/m1/s1

InChIKey:
CUIBWAIUPCYNQR-VSMPNEPYSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c(C3OCCCC3OC3CCCCO3)cccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCCC2C1OCCCC1OC1CCCCO1

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1CC1CCCCC1

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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: 1.84

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Chemical structure download