Summary

IMPPAT Phytochemical identifier: IMPHY003166

Phytochemical name: Koprutin

Synonymous chemical names:
koprutin, quercetin-3-o-rhamnoglucoside, quercetin-3-rhamnoglucoside

External chemical identifiers:
CID:23696393

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Chemical structure information

SMILES:
OS(=O)(=O)O.Oc1cc([O-])c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O.[Na+]

InChI:
InChI=1S/C27H30O16.Na.H2O4S/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9;;1-5(2,3)4/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3;;(H2,1,2,3,4)/q;+1;/p-1/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-;;/m0../s1

InChIKey:
NFRDITFSDGVRKK-VBXOIZFTSA-M

DeepSMILES:
OS=O)=O)O.Occc[O-])ccc6)occc6=O))O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))cccccc6)O))O.[Na+]

Functional groups:
CO, CO[C@@H](C)OC, O=S(=O)(O)O, [Na+], c=O, cO, cO[C@@H](C)OC, c[O-], coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1

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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: Flavonols

NP-Likeness score: 1.596

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Chemical structure download