Summary

IMPPAT Phytochemical identifier: IMPHY001643

Phytochemical name: 3,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium chloride

Synonymous chemical names:
paeonin

External chemical identifiers:
CID:159514, MolPort-006-110-885

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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)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O.[Cl-]

InChI:
InChI=1S/C28H32O16.ClH/c1-39-16-4-10(2-3-13(16)32)26-17(42-28-25(38)23(36)21(34)19(9-30)44-28)7-12-14(40-26)5-11(31)6-15(12)41-27-24(37)22(35)20(33)18(8-29)43-27;/h2-7,18-25,27-30,33-38H,8-9H2,1H3,(H-,31,32);1H/t18-,19-,20-,21-,22+,23+,24-,25-,27-,28-;/m1./s1

InChIKey:
NLSMPWTZYGSAEU-CYUNEVMDSA-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)cccccc6)OC)))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O.[Cl-]

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

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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 Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Anthocyanidins

NP-Likeness score: 1.504

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Chemical structure download