Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003219

Phytochemical name: Daphnetin

Synonymous chemical names:
78-dihydroxycoumarin, Daphnetin, 7,8-dihydroxycoumarin, daphnetin

External chemical identifiers:
CID:CID_5280569, ChEMBL:CHEMBL244948, ChEBI:CHEBI:17313, ZINC:ZINC000000057753, FDASRS:XC84571RD2, SureChEMBL:SCHEMBL128212, MolPort-000-881-189

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Chemical structure information

SMILES:
O=c1ccc2c(o1)c(O)c(cc2)O

InChI:
InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H

InChIKey:
ATEFPOUAMCWAQS-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cO)ccc6))O

Functional groups:
c=O, cO, coc

Link to spectral information:
MSBNK-NaToxAq-NA001969, MSBNK-NaToxAq-NA001968, MSBNK-NaToxAq-NA001967, MSBNK-NaToxAq-NA001853, MSBNK-NaToxAq-NA001852, MSBNK-NaToxAq-NA001851, MSBNK-NaToxAq-NA001850, MSBNK-NaToxAq-NA001728, MSBNK-NaToxAq-NA001608, MSBNK-NaToxAq-NA001727, MSBNK-NaToxAq-NA001726, MSBNK-NaToxAq-NA001725, MSBNK-NaToxAq-NA001724, MSBNK-NaToxAq-NA001849, MSBNK-NaToxAq-NA001970, MSBNK-RIKEN_ReSpect-PS124901, MSBNK-NaToxAq-NA002083, MSBNK-RIKEN_ReSpect-PS124909, MSBNK-NaToxAq-NA002084, MSBNK-NaToxAq-NA002085, MSBNK-NaToxAq-NA002086, MSBNK-NaToxAq-NA002087, MSBNK-RIKEN-PR100473, MSBNK-RIKEN-PR100936, MSBNK-RIKEN-PR100937, MSBNK-RIKEN_ReSpect-PS124902, MSBNK-RIKEN_ReSpect-PS124903, MSBNK-RIKEN_ReSpect-PS124907, MSBNK-RIKEN_ReSpect-PS124908, MSBNK-NaToxAq-NA001607, MSBNK-NaToxAq-NA001971, MSBNK-NaToxAq-NA001606, MSBNK-NaToxAq-NA001092, MSBNK-NaToxAq-NA001604, MSBNK-NaToxAq-NA000836, MSBNK-NaToxAq-NA000837, MSBNK-NaToxAq-NA000838, MSBNK-NaToxAq-NA000839, MSBNK-NaToxAq-NA000840, MSBNK-NaToxAq-NA000961, MSBNK-NaToxAq-NA000962, MSBNK-NaToxAq-NA000963, MSBNK-NaToxAq-NA000964, MSBNK-NaToxAq-NA000965, MSBNK-NaToxAq-NA001605, MSBNK-NaToxAq-NA001091, MSBNK-NaToxAq-NA001093, MSBNK-NaToxAq-NA001094, MSBNK-NaToxAq-NA001090, MSBNK-NaToxAq-NA001218, MSBNK-NaToxAq-NA001473, MSBNK-NaToxAq-NA001472, MSBNK-NaToxAq-NA001217, MSBNK-NaToxAq-NA001470, MSBNK-NaToxAq-NA001469, MSBNK-NaToxAq-NA001348, MSBNK-NaToxAq-NA001471, MSBNK-NaToxAq-NA001346, MSBNK-NaToxAq-NA001345, MSBNK-NaToxAq-NA001344, MSBNK-NaToxAq-NA001221, MSBNK-NaToxAq-NA001220, MSBNK-NaToxAq-NA001219, MSBNK-NaToxAq-NA001347

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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: 1.512

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Chemical structure download