Summary
IMPPAT Phytochemical identifier: IMPHY008149
Phytochemical name: Ethyl brevifolincarboxylate
Synonymous chemical names:ethyl brevifolincarboxylate
External chemical identifiers:CID:5487248, ChEMBL:CHEMBL567077
Chemical structure information
SMILES:
CCOC(=O)C1CC(=O)c2c1c1c(O)c(O)c(cc1c(=O)o2)OInChI:
InChI=1S/C15H12O8/c1-2-22-14(20)6-4-8(17)13-10(6)9-5(15(21)23-13)3-7(16)11(18)12(9)19/h3,6,16,18-19H,2,4H2,1H3InChIKey:
JSEPSLOCPQODTM-UHFFFAOYSA-NDeepSMILES:
CCOC=O)CCC=O)cc5ccO)cO)ccc6c=O)o%10))))OFunctional groups:
COC(C)=O, c=O, cC(C)=O, cO, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1CCc2c1oc(=O)c1ccccc21Scaffold Graph/Node level:
OC1CCC2C3CCCCC3C(O)OC12Scaffold Graph level:
CC1CC2C(C)CCC2C2CCCCC12
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Isocoumarins and derivatives
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Coumarins
NP Classifier Class: Isocoumarins
NP-Likeness score: 1.371
Chemical structure download
