Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002846

Phytochemical name: Isooxypeucedanin

Synonymous chemical names:
isooxypeucedanin, Isooxypeucedanin

External chemical identifiers:
CID:CID_625383, ZINC:ZINC000003153114, FDASRS:XW1F9H282B

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Chemical structure information

SMILES:
O=c1ccc2c(o1)cc1c(c2OCC(=O)C(C)C)cco1

InChI:
InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-10-3-4-15(18)21-14(10)7-13-11(16)5-6-19-13/h3-7,9H,8H2,1-2H3

InChIKey:
USLPJJIUMAKBIU-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cccc6OCC=O)CC)C))))))cco5

Functional groups:
c=O, coc, cOC, CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3ccoc3cc2o1

Scaffold Graph/Node level:
OC1CCC2CC3CCOC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CCCC3CC2C1

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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, Simple coumarins

NP-Likeness score: 0.872

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Chemical structure download