Summary

IMPPAT Phytochemical identifier: IMPHY011574

Phytochemical name: Myricetin 3-galactoside

Synonymous chemical names:
myricetin 3-o-beta-d-galactopyranoside, myricetin 3-o-beta-l-galactopyranoside, myricetin-3-galactoside, myricetin-3-o-galactoside

External chemical identifiers:
CID:5491408, ChEMBL:CHEMBL462244, ChEBI:75815, ZINC:ZINC000031155545, SureChEMBL:SCHEMBL2290443, MolPort-001-740-361

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](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-MGMURXEASA-N

DeepSMILES:
OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccO)ccc6)O))O))))))))[C@@H][C@H][C@H]6O))O))O

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