Summary

IMPPAT Phytochemical identifier: IMPHY005007

Phytochemical name: Alloxanthoxyletin

Synonymous chemical names:
alloxanthoxyletin, alloxanthyletin

External chemical identifiers:
CID:5317485, ChEMBL:CHEMBL479462, FDASRS:8ZB2VP1WPQ

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Chemical structure information

SMILES:
COc1cc2oc(=O)ccc2c2c1C=CC(O2)(C)C

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

InChIKey:
WTBVBNPZXAQTHI-UHFFFAOYSA-N

DeepSMILES:
COcccoc=O)ccc6cc%10C=CCO6)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2c3c(ccc2o1)C=CCO3

Scaffold Graph/Node level:
OC1CCC2C(CCC3CCCOC32)O1

Scaffold Graph level:
CC1CCC2C(CCC3CCCCC32)C1

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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: 2.206

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Chemical structure download