Summary

IMPPAT Phytochemical identifier: IMPHY009301

Phytochemical name: Apiumoside

Synonymous chemical names:
apiumoside

External chemical identifiers:
CID:131752524, ChEBI:172744

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Chemical structure information

SMILES:
O=C(OCC1OC(OC(C2Cc3c(O2)c(O)c2c(c3)ccc(=O)o2)(C)C)C(C(C1O)O)O)/C=C/c1ccc(cc1)O

InChI:
InChI=1S/C29H30O12/c1-29(2,19-12-16-11-15-6-10-21(32)40-26(15)25(36)27(16)39-19)41-28-24(35)23(34)22(33)18(38-28)13-37-20(31)9-5-14-3-7-17(30)8-4-14/h3-11,18-19,22-24,28,30,33-36H,12-13H2,1-2H3/b9-5+

InChIKey:
PUPQENMYBCRTJC-WEVVVXLNSA-N

DeepSMILES:
O=COCCOCOCCCccO5)cO)ccc6)ccc=O)o6)))))))))))C)C)))CCC6O))O))O)))))))/C=C/cccccc6))O

Functional groups:
CO, COC(C)OC, c/C=C/C(=O)OC, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1CCCC(OCC2Cc3cc4ccc(=O)oc4cc3O2)O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCCC(OCC2CC3CC4CCC(O)OC4CC3O2)O1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCCC(CCC2CC3CC4CCC(C)CC4CC3C2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins

NP-Likeness score: 1.906

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Chemical structure download