Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006735

Phytochemical name: Fraxidin

Synonymous chemical names:
fraxidin

External chemical identifiers:
CID:CID_3083616, ChEMBL:CHEMBL2334351, ChEBI:CHEBI:81120, ZINC:ZINC000002566165, SureChEMBL:SCHEMBL3190311, MolPort-000-882-098

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Chemical structure information

SMILES:
COc1c(OC)cc2c(c1O)oc(=O)cc2

InChI:
InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)9(13)11(7)15-2/h3-5,13H,1-2H3

InChIKey:
QNFBKOHHLAWWTC-UHFFFAOYSA-N

DeepSMILES:
COccOC))cccc6O))oc=O)cc6

Functional groups:
cOC, cO, coc, c=O

Link to spectral information:
MSBNK-NaToxAq-NA003362, MSBNK-NaToxAq-NA003363, MSBNK-NaToxAq-NA003729, MSBNK-NaToxAq-NA003732, MSBNK-NaToxAq-NA003731, MSBNK-NaToxAq-NA003733, MSBNK-NaToxAq-NA003361, MSBNK-NaToxAq-NA003730, MSBNK-NaToxAq-NA003360, MSBNK-NaToxAq-NA003359, MSBNK-NaToxAq-NA002988, MSBNK-NaToxAq-NA002987, MSBNK-NaToxAq-NA002986, MSBNK-NaToxAq-NA002985, MSBNK-NaToxAq-NA002984, MSBNK-NaToxAq-NA002600, MSBNK-NaToxAq-NA002599, MSBNK-NaToxAq-NA002598, MSBNK-NaToxAq-NA002597, MSBNK-NaToxAq-NA002596

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Hydroxycoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.317

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Chemical structure download