Summary

IMPPAT Phytochemical identifier: IMPHY006908

Phytochemical name: Xanthoxyletin

Synonymous chemical names:
xanthoxyletin

External chemical identifiers:
CID:66548, ChEMBL:CHEMBL501358, ChEBI:69929, ZINC:ZINC000001668225, FDASRS:69MPX4M5VD, SureChEMBL:SCHEMBL5793283, MolPort-001-741-750

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Chemical structure information

SMILES:
COc1c2C=CC(Oc2cc2c1ccc(=O)o2)(C)C

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

InChIKey:
JSJIIHRNDMLJGK-UHFFFAOYSA-N

DeepSMILES:
COccC=CCOc6ccc%10ccc=O)o6)))))))))C)C

Functional groups:
c=O, cC=CC, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3c(cc2o1)OCC=C3

Scaffold Graph/Node level:
OC1CCC2CC3CCCOC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CCCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Pyranocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins, Simple coumarins

NP-Likeness score: 2.295

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Chemical structure download