Summary

IMPPAT Phytochemical identifier: IMPHY006654

Phytochemical name: Xanthyletin

Synonymous chemical names:
2,2-dimethylchromeno coumarin (xanthyletin), xanthyletin, xanthyletine

External chemical identifiers:
CID:65188, ChEMBL:CHEMBL303846, ChEBI:10073, ZINC:ZINC000000338304, FDASRS:3N789LD38N, SureChEMBL:SCHEMBL2120500, MolPort-000-882-084

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Chemical structure information

SMILES:
CC1(C)C=Cc2c(O1)cc1c(c2)ccc(=O)o1

InChI:
InChI=1S/C14H12O3/c1-14(2)6-5-10-7-9-3-4-13(15)16-11(9)8-12(10)17-14/h3-8H,1-2H3

InChIKey:
QOTBQNVNUBKJMS-UHFFFAOYSA-N

DeepSMILES:
CCC)C=CccO6)cccc6)ccc=O)o6

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: 2.142

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Chemical structure download