Summary

IMPPAT Phytochemical identifier: IMPHY008995

Phytochemical name: Peucedanin

Synonymous chemical names:
peucedanin

External chemical identifiers:
CID:8616, ChEMBL:CHEMBL1410943, ChEBI:8034, ZINC:ZINC000000001912, FDASRS:N021633LOB, SureChEMBL:SCHEMBL2249089, MolPort-000-882-022

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Chemical structure information

SMILES:
COc1c(oc2c1cc1ccc(=O)oc1c2)C(C)C

InChI:
InChI=1S/C15H14O4/c1-8(2)14-15(17-3)10-6-9-4-5-13(16)18-11(9)7-12(10)19-14/h4-8H,1-3H3

InChIKey:
YQBNJPACAUPNLV-UHFFFAOYSA-N

DeepSMILES:
COccocc5ccccc=O)oc6c%10)))))))))))CC)C

Functional groups:
c=O, cOC, coc

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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: 0.802

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Chemical structure download