Summary
IMPPAT Phytochemical identifier: IMPHY004552
Phytochemical name: Fraxin
Synonymous chemical names:fraxin
External chemical identifiers:CID:5273568, ChEMBL:CHEMBL293864, ChEBI:5170, ZINC:ZINC000004027246, FDASRS:V7M270Y072, SureChEMBL:SCHEMBL1227439, MolPort-001-683-946
Chemical structure information
SMILES:
OC[C@H]1O[C@@H](Oc2c(O)c(OC)cc3c2oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)OInChI:
InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s1InChIKey:
CRSFLLTWRCYNNX-QBNNUVSCSA-NDeepSMILES:
OC[C@H]O[C@@H]OccO)cOC))ccc6oc=O)cc6)))))))))))[C@@H][C@H][C@@H]6O))O))OFunctional groups:
CO, c=O, cO, cOC, cO[C@@H](C)OC, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1ccc2cccc(OC3CCCCO3)c2o1Scaffold Graph/Node level:
OC1CCC2CCCC(OC3CCCCO3)C2O1Scaffold Graph level:
CC1CCC2CCCC(CC3CCCCC3)C2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Coumarins and derivatives
ClassyFire Subclass: Coumarin glycosides
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Coumarins
NP Classifier Class: Simple coumarins
NP-Likeness score: 2.181
Chemical structure download