Summary
IMPPAT Phytochemical identifier: IMPHY006584
Phytochemical name: Tephrone
Synonymous chemical names:tephrone
External chemical identifiers:CID:6917586, ChEMBL:CHEMBL407578, ZINC:ZINC000029055002, SureChEMBL:SCHEMBL2286422
Chemical structure information
SMILES:
COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccc2c(c1)OCO2InChI:
InChI=1S/C18H16O6/c1-21-12-8-14(20)18(17(9-12)22-2)13(19)5-3-11-4-6-15-16(7-11)24-10-23-15/h3-9,20H,10H2,1-2H3/b5-3+InChIKey:
HAIRUBAWLBUWML-HWKANZROSA-NDeepSMILES:
COcccO)ccc6)OC)))C=O)/C=C/cccccc6)OCO5Functional groups:
c/C=C/C(c)=O, c1cOCO1, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccc2c(c1)OCO2)c1ccccc1Scaffold Graph/Node level:
OC(CCC1CCC2OCOC2C1)C1CCCCC1Scaffold Graph level:
CC(CCC1CCC2CCCC2C1)C1CCCCC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Linear 1,3-diarylpropanoids
ClassyFire Subclass: Chalcones and dihydrochalcones
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Chalcones
NP-Likeness score: 0.681
Chemical structure download
