Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001736

Phytochemical name: Daidzein

Synonymous chemical names:
daidzein, Daidzein, 4,7-dihydroxyisoflavone, diadzein

External chemical identifiers:
CID:CID_5281708, ChEMBL:CHEMBL8145, ChEBI:CHEBI:28197, ZINC:ZINC000018847034, FDASRS:6287WC5J2L, SureChEMBL:SCHEMBL19814, MolPort-000-003-017

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Chemical structure information

SMILES:
Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O

InChI:
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H

InChIKey:
ZQSIJRDFPHDXIC-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))ccoccc6=O))cccc6)O

Functional groups:
cO, coc, c=O

Link to spectral information:
MSBNK-RIKEN-PR040008, MSBNK-RIKEN-PR040007, MSBNK-RIKEN-PR020020, MSBNK-Osaka_Univ-OUF00155, MSBNK-NaToxAq-NA003638, MSBNK-NaToxAq-NA003637, MSBNK-NaToxAq-NA003636, MSBNK-NaToxAq-NA003635, MSBNK-NaToxAq-NA003634, MSBNK-NaToxAq-NA003267, MSBNK-NaToxAq-NA003266, MSBNK-NaToxAq-NA003265, MSBNK-NaToxAq-NA003264, MSBNK-NaToxAq-NA002893, MSBNK-NaToxAq-NA002892, MSBNK-NaToxAq-NA002891, MSBNK-NaToxAq-NA002890, MSBNK-UFZ-UF423954, MSBNK-RIKEN-PR040009, MSBNK-NaToxAq-NA003268, MSBNK-RIKEN-PR040010, MSBNK-NaToxAq-NA002500, MSBNK-RIKEN-PR100637, MSBNK-UFZ-UF423953, MSBNK-UFZ-UF423952, MSBNK-UFZ-UF423951, MSBNK-UFZ-UF423904, MSBNK-UFZ-UF423903, MSBNK-UFZ-UF423902, MSBNK-UFZ-UF423901, MSBNK-UFZ-UF416354, MSBNK-UFZ-UF416353, MSBNK-RIKEN-PR100225, MSBNK-UFZ-UF416352, MSBNK-UFZ-UF416304, MSBNK-UFZ-UF416303, MSBNK-UFZ-UF416302, MSBNK-UFZ-UF416301, MSBNK-RIKEN_ReSpect-PS039704, MSBNK-RIKEN_ReSpect-PS039703, MSBNK-RIKEN_ReSpect-PS039702, MSBNK-RIKEN_ReSpect-PS039701, MSBNK-RIKEN-PR100638, MSBNK-UFZ-UF416351, MSBNK-NaToxAq-NA002499, MSBNK-NaToxAq-NA002889, MSBNK-NaToxAq-NA002497, MSBNK-IPB_Halle-PB000861, MSBNK-IPB_Halle-PB000842, MSBNK-IPB_Halle-PB000821, MSBNK-CASMI_2016-SM882851, MSBNK-CASMI_2016-SM882802, MSBNK-BS-BS003043, MSBNK-BS-BS003042, MSBNK-BGC_Munich-RP018113, MSBNK-BGC_Munich-RP018112, MSBNK-IPB_Halle-PB002425, MSBNK-BGC_Munich-RP018111, MSBNK-BGC_Munich-RP018102, MSBNK-BGC_Munich-RP018101, MSBNK-Athens_Univ-AU287406, MSBNK-Athens_Univ-AU287405, MSBNK-Athens_Univ-AU287404, MSBNK-Athens_Univ-AU287403, MSBNK-Athens_Univ-AU287402, MSBNK-Athens_Univ-AU287401, MSBNK-NaToxAq-NA002498, MSBNK-BGC_Munich-RP018103, MSBNK-IPB_Halle-PB002426, MSBNK-IPB_Halle-PB000841, MSBNK-IPB_Halle-PB002428, MSBNK-NaToxAq-NA002496, MSBNK-NaToxAq-NA000035, MSBNK-NaToxAq-NA000034, MSBNK-NaToxAq-NA000033, MSBNK-NaToxAq-NA000032, MSBNK-NaToxAq-NA000031, MSBNK-IPB_Halle-PB002427, MSBNK-MSSJ-MSJ00931, MSBNK-MSSJ-MSJ00930, MSBNK-MSSJ-MSJ00929, MSBNK-MSSJ-MSJ00932, MSBNK-MSSJ-MSJ00927, MSBNK-MSSJ-MSJ00928, MSBNK-MSSJ-MSJ00920, MSBNK-MSSJ-MSJ00921, MSBNK-MSSJ-MSJ00922, MSBNK-MSSJ-MSJ00919, MSBNK-MSSJ-MSJ00924, MSBNK-MSSJ-MSJ00925, MSBNK-MSSJ-MSJ00926, MSBNK-MSSJ-MSJ00923

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflav-2-enes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 0.83

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Chemical structure download