Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000007

Phytochemical name: Quercetin

Synonymous chemical names:
quercegtin, 3,5,7,3,4-pentahydroxyflavone, Quercetin, 3,3,4,5,7-pentahydroxyflavone, 3,3',4',5,7-pentahydroxyflavone, quercetiin, quercetol, quercetine, quercitin, quercetin, quercetm, quercetin (quercetin-3-o-rhamnoside), 3,3’,4’,5,7-pentahydroxyflavone

External chemical identifiers:
CID:CID_5280343, ChEMBL:CHEMBL50, ChEBI:CHEBI:16243, ZINC:ZINC000003869685, FDASRS:9IKM0I5T1E, SureChEMBL:SCHEMBL19723, MolPort-001-740-557

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H

InChIKey:
REFJWTPEDVJJIY-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)occc6=O))O))cccccc6)O))O

Functional groups:
cO, coc, c=O

Link to spectral information:
MSBNK-MPI_for_Chemical_Ecology-CE000171, MSBNK-MPI_for_Chemical_Ecology-CE000170, MSBNK-MPI_for_Chemical_Ecology-CE000169, MSBNK-MPI_for_Chemical_Ecology-CE000168, MSBNK-LCSB-LU029856, MSBNK-LCSB-LU029855, MSBNK-LCSB-LU029854, MSBNK-IPB_Halle-PN000111, MSBNK-LCSB-LU029852, MSBNK-LCSB-LU029851, MSBNK-IPB_Halle-PB004103, MSBNK-IPB_Halle-PN000110, MSBNK-IPB_Halle-PB006206, MSBNK-IPB_Halle-PB006205, MSBNK-IPB_Halle-PB006204, MSBNK-MetaboLights-ML005401, MSBNK-LCSB-LU029853, MSBNK-RIKEN-PR020008, MSBNK-RIKEN_ReSpect-PM000419, MSBNK-RIKEN-PR040050, MSBNK-IPB_Halle-PB004101, MSBNK-Washington_State_Univ-BML82026, MSBNK-Washington_State_Univ-BML82025, MSBNK-Washington_State_Univ-BML01862, MSBNK-Washington_State_Univ-BML00143, MSBNK-RIKEN_ReSpect-PS040908, MSBNK-RIKEN_ReSpect-PS040907, MSBNK-RIKEN-PR040049, MSBNK-RIKEN_ReSpect-PS040903, MSBNK-RIKEN_ReSpect-PS040901, MSBNK-RIKEN-PR100646, MSBNK-RIKEN-PR100233, MSBNK-RIKEN-PR040054, MSBNK-RIKEN-PR040053, MSBNK-RIKEN-PR040052, MSBNK-RIKEN-PR040051, MSBNK-RIKEN_ReSpect-PS040902, MSBNK-IPB_Halle-PB004085, MSBNK-IPB_Halle-PB004102, MSBNK-IPB_Halle-PB004083, MSBNK-BS-BS003396, MSBNK-BS-BS003395, MSBNK-BS-BS003394, MSBNK-BS-BS003393, MSBNK-BS-BS003392, MSBNK-BS-BS003390, MSBNK-BS-BS003389, MSBNK-BS-BS003397, MSBNK-BS-BS003388, MSBNK-BGC_Munich-RP012413, MSBNK-BGC_Munich-RP012412, MSBNK-BGC_Munich-RP012411, MSBNK-BGC_Munich-RP012403, MSBNK-BGC_Munich-RP012402, MSBNK-BGC_Munich-RP012401, MSBNK-IPB_Halle-PB004084, MSBNK-BS-BS003387, MSBNK-BS-BS003398, MSBNK-BS-BS003391, MSBNK-Fiocruz-FIO00273, MSBNK-Fiocruz-FIO00272, MSBNK-IPB_Halle-PB002411, MSBNK-IPB_Halle-PB002410, MSBNK-IPB_Halle-PB002409, MSBNK-IPB_Halle-PB000221, MSBNK-IPB_Halle-PB000202, MSBNK-IPB_Halle-PB000201, MSBNK-IPB_Halle-PB000181, MSBNK-IPB_Halle-PB002412, MSBNK-Fiocruz-FIO00280, MSBNK-Fiocruz-FIO00279, MSBNK-Fiocruz-FIO00278, MSBNK-Fiocruz-FIO00277, MSBNK-Fiocruz-FIO00276, MSBNK-Fiocruz-FIO00275, MSBNK-Fiocruz-FIO00274, MSBNK-Fiocruz-FIO00281

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.701

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Chemical structure download