Summary

IMPPAT Phytochemical identifier: IMPHY000211

Phytochemical name: Edgeworoside C

Synonymous chemical names:
edgeworoside c

External chemical identifiers:
CID:101835682, ZINC:ZINC000238777690

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Chemical structure information

SMILES:
O=c1ccc2c(o1)c(c(cc2)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1c(O)ccc2c1oc(=O)cc2

InChI:
InChI=1S/C24H20O10/c1-10-19(28)20(29)21(30)24(31-10)32-14-7-3-12-5-9-16(27)34-23(12)18(14)17-13(25)6-2-11-4-8-15(26)33-22(11)17/h2-10,19-21,24-25,28-30H,1H3/t10-,19-,20+,21+,24-/m0/s1

InChIKey:
DQEAAVKYRCHQOQ-NYPUNPOJSA-N

DeepSMILES:
O=ccccco6)cccc6))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))ccO)cccc6oc=O)cc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cccc(-c3c(OC4CCCCO4)ccc4ccc(=O)oc34)c2o1

Scaffold Graph/Node level:
OC1CCC2CCCC(C3C(OC4CCCCO4)CCC4CCC(O)OC43)C2O1

Scaffold Graph level:
CC1CCC2CCCC(C3C(CC4CCCCC4)CCC4CCC(C)CC43)C2C1

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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: Pyranocoumarins, Simple coumarins

NP-Likeness score: 1.689

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Chemical structure download