Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012969

Phytochemical name: Myricetin 3,3'-digalactoside

Synonymous chemical names:
myricetin-3,3'-digalactoside

External chemical identifiers:
CID:CID_44259420, SureChEMBL:SCHEMBL22023068

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2cc(cc(c2O)O)c2oc3cc(O)cc(c3c(=O)c2O[C@@H]2OC(CO)[C@@H](C(C2O)O)O)O)C([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C27H30O18/c28-5-13-17(34)20(37)22(39)26(43-13)42-12-2-7(1-10(32)16(12)33)24-25(19(36)15-9(31)3-8(30)4-11(15)41-24)45-27-23(40)21(38)18(35)14(6-29)44-27/h1-4,13-14,17-18,20-23,26-35,37-40H,5-6H2/t13?,14?,17-,18-,20-,21?,22?,23?,26+,27-/m0/s1

InChIKey:
FEWRYXXFMHQZRI-LKQQUFGMSA-N

DeepSMILES:
OCCO[C@@H]Occcccc6O))O)))cocccO)ccc6c=O)c%10O[C@@H]OCCO))[C@@H]CC6O))O))O)))))))))O))))))))))))C[C@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCCO2)c(-c2cccc(OC3CCCCO3)c2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCC(OC3CCCCO3)C2)C1OC1CCCCO1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCC(CC3CCCCC3)C2)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: 1.818

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Chemical structure download