Summary

IMPPAT Phytochemical identifier: IMPHY003931

Phytochemical name: 3-(6-O-alpha-L-Rhamnopyranosyl-beta-D-glucopyranosyloxy)-5,7-dihydroxyflavone

Synonymous chemical names:
galangin 3-rutinoside, galangin-3-rutinoside

External chemical identifiers:
CID:98464939, ZINC:ZINC000103652307

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Chemical structure information

SMILES:
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)c1ccccc1

InChI:
InChI=1S/C27H30O14/c1-10-17(30)20(33)22(35)26(38-10)37-9-15-18(31)21(34)23(36)27(40-15)41-25-19(32)16-13(29)7-12(28)8-14(16)39-24(25)11-5-3-2-4-6-11/h2-8,10,15,17-18,20-23,26-31,33-36H,9H2,1H3/t10-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1

InChIKey:
AWCXRDFBKSQPEQ-JFVHAOBPSA-N

DeepSMILES:
OcccO)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

Functional groups:
CO, CO[C@@H](C)OC, c=O, cO, cO[C@@H](C)OC, 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: 1.898

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Chemical structure download