Summary

IMPPAT Phytochemical identifier: IMPHY011851

Phytochemical name: Myricetin 3-O-glucoside

Synonymous chemical names:
myricetin 3-o-glucoside, myricetin-3-o-glucoside

External chemical identifiers:
CID:22841567, ChEMBL:CHEMBL2282026, SureChEMBL:SCHEMBL1713015

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Chemical structure information

SMILES:
OC[C@H]1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15-,17+,18-,21?/m1/s1

InChIKey:
FOHXFLPXBUAOJM-OWORMUAASA-N

DeepSMILES:
OC[C@H]OCOccoccc6=O))cO)ccc6)O)))))))cccO)ccc6)O))O))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, c=O, cO, cOC(C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1

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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: 2.186

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Chemical structure download