Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001070

Phytochemical name: Esculetin

Synonymous chemical names:
6,7-dihydroxy-coumarin, 6,7-dihydroxycoumarin (aesculetin), 67-dihydroxycoumarin, Esculetin, 6,7-dihydroxycoumarin, esculetin, aesculetin

External chemical identifiers:
CID:CID_5281416, ChEMBL:CHEMBL244743, ChEBI:CHEBI:490095, ZINC:ZINC000000057908, FDASRS:SM2XD6V944, SureChEMBL:SCHEMBL24641, MolPort-000-709-311

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Chemical structure information

SMILES:
O=c1ccc2c(o1)cc(c(c2)O)O

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

InChIKey:
ILEDWLMCKZNDJK-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cccc6)O))O

Functional groups:
c=O, cO, coc

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS125003, MSBNK-RIKEN_ReSpect-PS125007, MSBNK-RIKEN_ReSpect-PS125008, MSBNK-RIKEN_ReSpect-PS125009, MSBNK-Washington_State_Univ-BML01641, MSBNK-Washington_State_Univ-BML81213, MSBNK-Washington_State_Univ-BML01674, MSBNK-Washington_State_Univ-BML01684, MSBNK-Washington_State_Univ-BML81211, MSBNK-Washington_State_Univ-BML81212, MSBNK-RIKEN_ReSpect-PS125002, MSBNK-Washington_State_Univ-BML01652, MSBNK-Washington_State_Univ-BML81210, MSBNK-RIKEN_ReSpect-PS125001, MSBNK-RIKEN-PR100938, MSBNK-RIKEN-PR100939, MSBNK-Fiocruz-FIO00077, MSBNK-Fiocruz-FIO00078, MSBNK-Fiocruz-FIO00079, MSBNK-Fiocruz-FIO00081, MSBNK-Fiocruz-FIO00080, MSBNK-Fiocruz-FIO00083, MSBNK-Fiocruz-FIO00084, MSBNK-MetaboLights-ML003901, MSBNK-MetaboLights-ML003951, MSBNK-RIKEN-PR100474, MSBNK-Fiocruz-FIO00082

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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: 1.028

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Chemical structure download