Summary
IMPPAT Phytochemical identifier: IMPHY008487
Phytochemical name: Isomurralonginol isovalerate
Synonymous chemical names:isomurralonginol isovalerate
External chemical identifiers:CID:45359775
Chemical structure information
SMILES:
COc1ccc2c(c1C(C(=C)C)COC(=O)CC(C)C)oc(=O)cc2InChI:
InChI=1S/C20H24O5/c1-12(2)10-18(22)24-11-15(13(3)4)19-16(23-5)8-6-14-7-9-17(21)25-20(14)19/h6-9,12,15H,3,10-11H2,1-2,4-5H3InChIKey:
CSGAUVGJICYHPH-UHFFFAOYSA-NDeepSMILES:
COcccccc6CC=C)C))COC=O)CCC)C))))))))oc=O)cc6Functional groups:
C=C(C)C, COC(C)=O, 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: 1.203
Chemical structure download
