Summary

IMPPAT Phytochemical identifier: IMPHY004791

Phytochemical name: Peruvianoside III

Synonymous chemical names:
2-o-beta-d-glucopyranside-rutin

External chemical identifiers:
CID:44259287

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Chemical structure information

SMILES:
OCC1O[C@@H](OC2[C@@H](OC([C@@H]([C@@H]2O)O)CO[C@@H]2OC(C)[C@@H](C([C@@H]2O)O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C33H40O21/c1-9-19(39)23(43)26(46)31(49-9)48-8-17-21(41)25(45)30(54-32-27(47)24(44)20(40)16(7-34)51-32)33(52-17)53-29-22(42)18-14(38)5-11(35)6-15(18)50-28(29)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,30-41,43-47H,7-8H2,1H3/t9?,16?,17?,19-,20+,21-,23?,24-,25-,26-,27?,30?,31+,32-,33-/m0/s1

InChIKey:
MNMUPTOJETVJCW-MADLQKIRSA-N

DeepSMILES:
OCCO[C@@H]OC[C@@H]OC[C@@H][C@@H]6O))O))CO[C@@H]OCC)[C@@H]C[C@@H]6O))O))O)))))))))Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O)))))))))))C[C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2OC(COC3CCCCO3)CCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1OC(COC2CCCCO2)CCC1OC1CCCCO1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CC(CCC2CCCCC2)CCC1CC1CCCCC1

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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: 1.982

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Chemical structure download