Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001076

Phytochemical name: Formononetin

Synonymous chemical names:
formononetin, biochanin b, 7-hydroxy-4'-methoxyisoflavone, Formononetin

External chemical identifiers:
CID:CID_5280378, ChEMBL:CHEMBL242341, ChEBI:CHEBI:18088, ZINC:ZINC000018847036, FDASRS:295DQC67BJ, SureChEMBL:SCHEMBL62915, MolPort-000-450-946

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Chemical structure information

SMILES:
COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O

InChI:
InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3

InChIKey:
HKQYGTCOTHHOMP-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))ccoccc6=O))cccc6)O

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS068001, MSBNK-RIKEN-PR100744, MSBNK-RIKEN-PR100312, MSBNK-NaToxAq-NA003558, MSBNK-NaToxAq-NA003557, MSBNK-NaToxAq-NA003193, MSBNK-NaToxAq-NA003555, MSBNK-NaToxAq-NA003554, MSBNK-RIKEN_ReSpect-PS068002, MSBNK-NaToxAq-NA003192, MSBNK-NaToxAq-NA003191, MSBNK-NaToxAq-NA003556, MSBNK-RIKEN_ReSpect-PS068003, MSBNK-RIKEN_ReSpect-PS068009, MSBNK-RIKEN_ReSpect-PS068007, MSBNK-RIKEN_ReSpect-PS068008, MSBNK-NaToxAq-NA003190, MSBNK-RIKEN_ReSpect-PS068010, MSBNK-Washington_State_Univ-BML00163, MSBNK-Washington_State_Univ-BML00177, MSBNK-Washington_State_Univ-BML00204, MSBNK-Washington_State_Univ-BML00217, MSBNK-Washington_State_Univ-BML00230, MSBNK-Washington_State_Univ-BML81255, MSBNK-Washington_State_Univ-BML81256, MSBNK-Washington_State_Univ-BML81257, MSBNK-RIKEN_ReSpect-PS068004, MSBNK-NaToxAq-NA003189, MSBNK-Washington_State_Univ-BML81258, MSBNK-NaToxAq-NA002812, MSBNK-NaToxAq-NA002813, MSBNK-BS-BS003354, MSBNK-BS-BS003355, MSBNK-BS-BS003357, MSBNK-BS-BS003358, MSBNK-BS-BS003359, MSBNK-IPB_Halle-PB000902, MSBNK-LCSB-LU030101, MSBNK-LCSB-LU030102, MSBNK-LCSB-LU030103, MSBNK-LCSB-LU030104, MSBNK-LCSB-LU030105, MSBNK-LCSB-LU030106, MSBNK-BS-BS003356, MSBNK-LCSB-LU030152, MSBNK-LCSB-LU030153, MSBNK-LCSB-LU030154, MSBNK-LCSB-LU030155, MSBNK-LCSB-LU030156, MSBNK-NaToxAq-NA002414, MSBNK-NaToxAq-NA002415, MSBNK-NaToxAq-NA002416, MSBNK-NaToxAq-NA002417, MSBNK-NaToxAq-NA002418, MSBNK-NaToxAq-NA002811, MSBNK-NaToxAq-NA002809, MSBNK-NaToxAq-NA002810, MSBNK-LCSB-LU030151

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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: 0.668

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Chemical structure download