Summary

IMPPAT Phytochemical identifier: IMPHY007791

Phytochemical name: Daphnorin

Synonymous chemical names:
daphnorin

External chemical identifiers:
CID:185819, ChEMBL:CHEMBL1209491

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc3oc(=O)c(cc3cc2OC)Oc2ccc3c(c2)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C25H22O12/c1-32-16-6-12-7-18(33-13-4-2-11-3-5-20(27)34-14(11)8-13)24(31)35-15(12)9-17(16)36-25-23(30)22(29)21(28)19(10-26)37-25/h2-9,19,21-23,25-26,28-30H,10H2,1H3/t19-,21-,22+,23-,25-/m1/s1

InChIKey:
WYIIRKFHBPIFQZ-FGBFUVBKSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcoc=O)ccc6cc%10OC))))))Occcccc6)oc=O)cc6)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc(Oc3cc4ccc(OC5CCCCO5)cc4oc3=O)cc2o1

Scaffold Graph/Node level:
OC1CCC2CCC(OC3CC4CCC(OC5CCCCO5)CC4OC3O)CC2O1

Scaffold Graph level:
CC1CCC2CCC(CC3CC4CCC(CC5CCCCC5)CC4CC3C)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: 1.277

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Chemical structure download