Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004499

Phytochemical name: Peonidin acetyl 3,5-diglucoside

Synonymous chemical names:
peonidin-3-diglucoside

External chemical identifiers:
CID:CID_44256853

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2OC(COC(=O)C)[C@H](C(C2O)O)O)c([o+]3)c2ccc(c(c2)OC)O)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C30H34O17/c1-11(32)42-10-21-23(36)25(38)27(40)30(47-21)45-19-8-14-16(43-28(19)12-3-4-15(34)18(5-12)41-2)6-13(33)7-17(14)44-29-26(39)24(37)22(35)20(9-31)46-29/h3-8,20-27,29-31,35-40H,9-10H2,1-2H3,(H-,33,34)/p+1/t20?,21?,22-,23-,24+,25?,26?,27?,29-,30-/m1/s1

InChIKey:
KOJLDSZARRTMAS-AUEIVSKPSA-O

DeepSMILES:
OCCO[C@@H]OcccO)ccc6ccO[C@@H]OCCOC=O)C))))[C@H]CC6O))O))O))))))c[o+]6)cccccc6)OC)))O)))))))))))))))C[C@H][C@@H]6O))O))O

Functional groups:
CO, cO[C@@H](C)OC, cO, COC(C)=O, c[o+]c, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCC3CC(C4CCCCC4)C(CC4CCCCC4)CC23)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP-Likeness score: 1.681

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Chemical structure download