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
Chemical structure information
SMILES:
CCOC(C(Cc1c(OC)ccc2c1oc(=O)cc2)O)(C)CInChI:
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,5,10H2,1-4H3InChIKey:
ZEJUDJOXRYEYKX-UHFFFAOYSA-NDeepSMILES:
CCOCCCccOC))cccc6oc=O)cc6)))))))))))O))C)CFunctional groups:
CO, COC, c=O, cOC, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1Scaffold Graph/Node level:
OC1CCC2CCCCC2O1Scaffold Graph level:
CC1CCC2CCCCC2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire 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
Chemical structure download