Summary

IMPPAT Phytochemical identifier: IMPHY010570

Phytochemical name: 6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

Synonymous chemical names:
calycanthoside, isofraxidin-7-glucoside

External chemical identifiers:
CID:5318566, ZINC:ZINC000033831993, MolPort-019-937-200

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(OC)cc3c(c2OC)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C17H20O10/c1-23-8-5-7-3-4-10(19)26-14(7)16(24-2)15(8)27-17-13(22)12(21)11(20)9(6-18)25-17/h3-5,9,11-13,17-18,20-22H,6H2,1-2H3/t9-,11-,12+,13-,17+/m1/s1

InChIKey:
IKUQEFGEUOOPGY-QSDFBURQSA-N

DeepSMILES:
OC[C@H]O[C@@H]OccOC))cccc6OC)))oc=O)cc6))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc(OC3CCCCO3)cc2o1

Scaffold Graph/Node level:
OC1CCC2CCC(OC3CCCCO3)CC2O1

Scaffold Graph level:
CC1CCC2CCC(CC3CCCCC3)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Coumarin glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.872

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Chemical structure download