Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002476

Phytochemical name: Petunidin 3,5-diglucoside

Synonymous chemical names:
petunidin 3,5-diglucoside, petunidin-3, 5-diglucoside

External chemical identifiers:
CID:CID_71587075, FDASRS:57JCR243MT

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2cc(O)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O.[Cl-]

InChI:
InChI=1S/C28H32O17.ClH/c1-40-15-3-9(2-12(32)19(15)33)26-16(43-28-25(39)23(37)21(35)18(8-30)45-28)6-11-13(41-26)4-10(31)5-14(11)42-27-24(38)22(36)20(34)17(7-29)44-27;/h2-6,17-18,20-25,27-30,34-39H,7-8H2,1H3,(H2-,31,32,33);1H/t17-,18-,20-,21-,22+,23+,24-,25-,27-,28-;/m1./s1

InChIKey:
YRSDVHGZBOKELJ-DHXGRXBNSA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccO)ccc6ccO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))c[o+]6)cccO)ccc6)OC)))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O.[Cl-]

Functional groups:
CO, cO[C@@H](C)OC, cO, c[o+]c, cOC, [Cl-]

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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: 1.586

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Chemical structure download