Summary

IMPPAT Phytochemical identifier: IMPHY001686

Phytochemical name: Curculigoside

Synonymous chemical names:
curculigoside

External chemical identifiers:
CID:158845, ChEMBL:CHEMBL258048, ZINC:ZINC000029128982, MolPort-020-005-869

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2COC(=O)c2c(OC)cccc2OC)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C22H26O11/c1-29-14-4-3-5-15(30-2)17(14)21(28)31-10-11-8-12(24)6-7-13(11)32-22-20(27)19(26)18(25)16(9-23)33-22/h3-8,16,18-20,22-27H,9-10H2,1-2H3/t16-,18-,19+,20-,22-/m1/s1

InChIKey:
SJJRKHVKAXVFJQ-QKYBYQKWSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6COC=O)ccOC))cccc6OC)))))))))))))O))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCc1ccccc1OC1CCCCO1)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1CCCCC1OC1CCCCO1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1CC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 1.109

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Chemical structure download