Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001768

Phytochemical name: Genistein

Synonymous chemical names:
genistein, Genistein, 5,7,4'-trihydroxyisoflavone(genistein), 4,5,7-trihydroxyisoflavone

External chemical identifiers:
CID:CID_5280961, ChEMBL:CHEMBL44, ChEBI:CHEBI:28088, ZINC:ZINC000018825330, FDASRS:DH2M523P0H, SureChEMBL:SCHEMBL19166, MolPort-000-003-911

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Chemical structure information

SMILES:
Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O

InChI:
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H

InChIKey:
TZBJGXHYKVUXJN-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))ccoccc6=O))cO)ccc6)O

Functional groups:
cO, coc, c=O

Link to spectral information:
MSBNK-NaToxAq-NA000030, MSBNK-Osaka_Univ-OUF00238, MSBNK-PFOS_research_group-FFF00193, MSBNK-PFOS_research_group-FFF00194, MSBNK-PFOS_research_group-FFF00199, MSBNK-PFOS_research_group-FFF00196, MSBNK-PFOS_research_group-FFF00197, MSBNK-PFOS_research_group-FFF00198, MSBNK-RIKEN-PR020019, MSBNK-NaToxAq-NA000029, MSBNK-PFOS_research_group-FFF00195, MSBNK-NaToxAq-NA000028, MSBNK-MSSJ-MSJ00971, MSBNK-NaToxAq-NA000026, MSBNK-MSSJ-MSJ00978, MSBNK-MSSJ-MSJ00977, MSBNK-MSSJ-MSJ00976, MSBNK-MSSJ-MSJ00975, MSBNK-MSSJ-MSJ00974, MSBNK-MSSJ-MSJ00973, MSBNK-MSSJ-MSJ00972, MSBNK-RIKEN-PR040019, MSBNK-MSSJ-MSJ00970, MSBNK-MSSJ-MSJ00969, MSBNK-MSSJ-MSJ00968, MSBNK-NaToxAq-NA000027, MSBNK-RIKEN-PR040020, MSBNK-UFZ-UF416251, MSBNK-RIKEN_ReSpect-PS040001, MSBNK-MSSJ-MSJ00967, MSBNK-Univ_Toyama-TY000136, MSBNK-Univ_Toyama-TY000137, MSBNK-UFZ-WANA0496237762PH, MSBNK-UFZ-WANA0496213166PH, MSBNK-UFZ-WANA049605070APH, MSBNK-UFZ-WANA049603B085PH, MSBNK-UFZ-WANA049601AD6CPH, MSBNK-UFZ-UF423853, MSBNK-UFZ-UF423852, MSBNK-UFZ-UF423851, MSBNK-UFZ-UF423804, MSBNK-UFZ-UF423803, MSBNK-UFZ-UF423802, MSBNK-UFZ-UF423801, MSBNK-UFZ-UF416254, MSBNK-UFZ-UF416253, MSBNK-UFZ-UF416252, MSBNK-UFZ-UF416204, MSBNK-UFZ-UF416203, MSBNK-UFZ-UF416202, MSBNK-UFZ-UF416201, MSBNK-RIKEN_ReSpect-PS040004, MSBNK-RIKEN_ReSpect-PS040003, MSBNK-RIKEN_ReSpect-PS040002, MSBNK-RIKEN-PR040021, MSBNK-MSSJ-MSJ00966, MSBNK-UFZ-WANA049625AF82PH, MSBNK-MPI_for_Chemical_Ecology-CE000014, MSBNK-Eawag-EQ326502, MSBNK-Eawag-EQ326501, MSBNK-CASMI_2016-SM882751, MSBNK-CASMI_2016-SM882702, MSBNK-BS-BS003060, MSBNK-BS-BS003059, MSBNK-BS-BS003058, MSBNK-BS-BS003057, MSBNK-BGC_Munich-RP017613, MSBNK-BGC_Munich-RP017612, MSBNK-BGC_Munich-RP017611, MSBNK-BGC_Munich-RP017603, MSBNK-Eawag-EQ326503, MSBNK-BGC_Munich-RP017602, MSBNK-Athens_Univ-AU241962, MSBNK-Athens_Univ-AU241960, MSBNK-Athens_Univ-AU241959, MSBNK-Athens_Univ-AU241958, MSBNK-Athens_Univ-AU241957, MSBNK-Athens_Univ-AU241906, MSBNK-Athens_Univ-AU241905, MSBNK-Athens_Univ-AU241904, MSBNK-Athens_Univ-AU241903, MSBNK-Athens_Univ-AU241902, MSBNK-Athens_Univ-AU241901, MSBNK-MSSJ-MSJ00965, MSBNK-BGC_Munich-RP017601, MSBNK-Eawag-EQ326504, MSBNK-UFZ-UF423854, MSBNK-Eawag-EQ326506, MSBNK-MPI_for_Chemical_Ecology-CE000013, MSBNK-MPI_for_Chemical_Ecology-CE000012, MSBNK-MPI_for_Chemical_Ecology-CE000011, MSBNK-IPB_Halle-PN000051, MSBNK-IPB_Halle-PN000050, MSBNK-IPB_Halle-PB005721, MSBNK-IPB_Halle-PB005715, MSBNK-IPB_Halle-PB005714, MSBNK-IPB_Halle-PB005713, MSBNK-IPB_Halle-PB005712, MSBNK-IPB_Halle-PB000885, MSBNK-IPB_Halle-PB000884, MSBNK-IPB_Halle-PB000882, MSBNK-Eawag-EQ326505, MSBNK-Eawag-EQ326559, MSBNK-IPB_Halle-PB000881, MSBNK-Eawag-EQ326508, MSBNK-Eawag-EQ326509, MSBNK-Eawag-EQ326551, MSBNK-Eawag-EQ326552, MSBNK-Eawag-EQ326553, MSBNK-Eawag-EQ326507, MSBNK-Eawag-EQ326555, MSBNK-Eawag-EQ326556, MSBNK-Eawag-EQ326557, MSBNK-Eawag-EQ326558, MSBNK-Eawag-EQ326554

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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: 1.355

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Chemical structure download