Summary

IMPPAT Phytochemical identifier: IMPHY009141

Phytochemical name: 8-(3-Ethoxy-2-hydroxy-3-methylbutyl)-7-methoxy-2H-chromen-2-one

Synonymous chemical names:
yuehgesin c

External chemical identifiers:
CID:5319451, MolPort-023-298-874

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Chemical structure information

SMILES:
CCOC(C(Cc1c(OC)ccc2c1oc(=O)cc2)O)(C)C

InChI:
InChI=1S/C17H22O5/c1-5-21-17(2,3)14(18)10-12-13(20-4)8-6-11-7-9-15(19)22-16(11)12/h6-9,14,18H,5,10H2,1-4H3

InChIKey:
ZEJUDJOXRYEYKX-UHFFFAOYSA-N

DeepSMILES:
CCOCCCccOC))cccc6oc=O)cc6)))))))))))O))C)C

Functional groups:
CO, COC, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.463

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Chemical structure download