Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001237

Phytochemical name: Umbelliferone

Synonymous chemical names:
7-hydroxycoumarin, 7-hydroxy-coumarin, Umbelliferone, umbelliferone, 7-hydroxy coumarin

External chemical identifiers:
CID:CID_5281426, ChEMBL:CHEMBL51628, ChEBI:CHEBI:27510, ZINC:ZINC000000058111, FDASRS:60Z60NTL4G, SureChEMBL:SCHEMBL22018, MolPort-000-718-609

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Chemical structure information

SMILES:
Oc1ccc2c(c1)oc(=O)cc2

InChI:
InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H

InChIKey:
ORHBXUUXSCNDEV-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)oc=O)cc6

Functional groups:
cO, c=O, coc

Link to spectral information:
MSBNK-NaToxAq-NA002879, MSBNK-NaToxAq-NA002881, MSBNK-NaToxAq-NA002882, MSBNK-NaToxAq-NA002883, MSBNK-NaToxAq-NA003259, MSBNK-NaToxAq-NA003260, MSBNK-NaToxAq-NA003261, MSBNK-NaToxAq-NA003263, MSBNK-NaToxAq-NA002490, MSBNK-NaToxAq-NA003624, MSBNK-NaToxAq-NA003625, MSBNK-NaToxAq-NA003626, MSBNK-NaToxAq-NA003627, MSBNK-NaToxAq-NA003628, MSBNK-NaToxAq-NA003262, MSBNK-NaToxAq-NA002489, MSBNK-NaToxAq-NA002880, MSBNK-NaToxAq-NA002487, MSBNK-BS-BS003399, MSBNK-BS-BS003400, MSBNK-NaToxAq-NA002488, MSBNK-BS-BS003402, MSBNK-BS-BS003403, MSBNK-Fiocruz-FIO00493, MSBNK-Fiocruz-FIO00494, MSBNK-Fiocruz-FIO00495, MSBNK-BS-BS003401, MSBNK-Fiocruz-FIO00497, MSBNK-Fiocruz-FIO00498, MSBNK-Fiocruz-FIO00499, MSBNK-Fiocruz-FIO00500, MSBNK-Fiocruz-FIO00496, MSBNK-Fiocruz-FIO00501, MSBNK-NaToxAq-NA002486

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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: 1.106

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Chemical structure download