Summary

IMPPAT Phytochemical identifier: IMPHY004814

Phytochemical name: Hirsutidin 3-glucoside

Synonymous chemical names:
hirsutidin 3-o-glucoside

External chemical identifiers:
CID:44257023, ChEBI:169797

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(OC)c(c(c2)OC)O)OC)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C24H26O12/c1-31-11-6-13(26)12-8-17(35-24-22(30)21(29)20(28)18(9-25)36-24)23(34-14(12)7-11)10-4-15(32-2)19(27)16(5-10)33-3/h4-8,18,20-22,24-25,28-30H,9H2,1-3H3,(H-,26,27)/p+1/t18?,20-,21+,22?,24-/m1/s1

InChIKey:
HOQYXINLVDTZAR-WXWBQYTQSA-O

DeepSMILES:
OCCO[C@@H]OccccO)cccc6[o+]c%10cccOC))ccc6)OC)))O)))))))))OC)))))))))C[C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)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: 1.683

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Chemical structure download