Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009704

Phytochemical name: Fraxin

Synonymous chemical names:
fraxin

External chemical identifiers:
CID:CID_5273568, ChEMBL:CHEMBL293864, ChEBI:CHEBI:5170, ZINC:ZINC000004027246, FDASRS:V7M270Y072, SureChEMBL:SCHEMBL1227439, MolPort-001-683-946

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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)O

InChI:
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/s1

InChIKey:
CRSFLLTWRCYNNX-QBNNUVSCSA-N

DeepSMILES:
OC[C@H]O[C@@H]OccO)cOC))ccc6oc=O)cc6)))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, cO[C@@H](C)OC, cO, cOC, coc, c=O

Link to spectral information:
MSBNK-RIKEN_NPDepo-CB000239, MSBNK-RIKEN_NPDepo-NGA01253, MSBNK-RIKEN_NPDepo-NGA01254, MSBNK-RIKEN_NPDepo-NGA01255, MSBNK-RIKEN_NPDepo-NGA01256

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cccc(OC3CCCCO3)c2o1

Scaffold Graph/Node level:
OC1CCC2CCCC(OC3CCCCO3)C2O1

Scaffold Graph level:
CC1CCC2CCCC(CC3CCCCC3)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire 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

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Chemical structure download