Summary

IMPPAT Phytochemical identifier: IMPHY007800

Phytochemical name: Daphnin

Synonymous chemical names:
daphnin, daphnoside

External chemical identifiers:
CID:439499, ChEMBL:CHEMBL1879316, ChEBI:17989, ZINC:ZINC000004095653, FDASRS:K4REW3G17G, SureChEMBL:SCHEMBL127932

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc3c(c2O)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2/t8-,10-,12+,13-,15-/m1/s1

InChIKey:
HOIXTKAYCMNVMY-PVOAASPHSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6O))oc=O)cc6))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, c=O, cO, 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: 2.225

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Chemical structure download