Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001766

Phytochemical name: biochanin A

Synonymous chemical names:
biochanin-a, Biochanin A, biochannin a, biochanin a, biochannin A, 5,7-dihydroxy-4-methoxy isoflavone, 5,7-dihydroxy-4'-methoxyisoflavone

External chemical identifiers:
CID:CID_5280373, ChEMBL:CHEMBL131921, ChEBI:CHEBI:17574, ZINC:ZINC000018847037, FDASRS:U13J6U390T, SureChEMBL:SCHEMBL61258, MolPort-000-424-557

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Chemical structure information

SMILES:
COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O

InChI:
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3

InChIKey:
WUADCCWRTIWANL-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))ccoccc6=O))cO)ccc6)O

Functional groups:
cOC, coc, c=O, cO

Link to spectral information:
MSBNK-LCSB-LU096053, MSBNK-LCSB-LU096054, MSBNK-LCSB-LU096055, MSBNK-LCSB-LU096056, MSBNK-MPI_for_Chemical_Ecology-CE000046, MSBNK-MPI_for_Chemical_Ecology-CE000047, MSBNK-MPI_for_Chemical_Ecology-CE000048, MSBNK-MPI_for_Chemical_Ecology-CE000049, MSBNK-MPI_for_Chemical_Ecology-CE000050, MSBNK-LCSB-LU096052, MSBNK-Washington_State_Univ-BML00754, MSBNK-Washington_State_Univ-BML00761, MSBNK-Washington_State_Univ-BML00767, MSBNK-Washington_State_Univ-BML00772, MSBNK-Washington_State_Univ-BML00777, MSBNK-Washington_State_Univ-BML80820, MSBNK-Washington_State_Univ-BML80823, MSBNK-Washington_State_Univ-BML80821, MSBNK-Washington_State_Univ-BML80822, MSBNK-Washington_State_Univ-BML00747, MSBNK-LCSB-LU096051, MSBNK-BS-BS003039, MSBNK-LCSB-LU096005, MSBNK-LCSB-LU096006, MSBNK-BS-BS003037, MSBNK-BS-BS003038, MSBNK-BS-BS003040, MSBNK-IPB_Halle-PB000241, MSBNK-IPB_Halle-PB000261, MSBNK-IPB_Halle-PB000262, MSBNK-IPB_Halle-PB000263, MSBNK-IPB_Halle-PB005707, MSBNK-BS-BS003041, MSBNK-IPB_Halle-PB005709, MSBNK-IPB_Halle-PB005710, MSBNK-IPB_Halle-PB005711, MSBNK-IPB_Halle-PN000108, MSBNK-IPB_Halle-PN000109, MSBNK-LCSB-LU096001, MSBNK-LCSB-LU096002, MSBNK-LCSB-LU096003, MSBNK-IPB_Halle-PB005708, MSBNK-LCSB-LU096004

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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: O-methylated isoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.12

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Chemical structure download