Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006542

Phytochemical name: Ononin

Synonymous chemical names:
ononin, formononetin 7-o-glucoside

External chemical identifiers:
CID:CID_442813, ChEMBL:CHEMBL465980, ChEBI:CHEBI:7775, ZINC:ZINC000001081322, FDASRS:Z0Z637970U, SureChEMBL:SCHEMBL240476, MolPort-001-740-570

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1

InChIKey:
MGJLSBDCWOSMHL-MIUGBVLSSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6)occc6=O))cccccc6))OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, cO[C@@H](C)OC, coc, c=O, cOC

Link to spectral information:
MSBNK-RIKEN_NPDepo-NGA05151, MSBNK-RIKEN_NPDepo-NGA03292, MSBNK-RIKEN_NPDepo-NGA03289, MSBNK-RIKEN_NPDepo-NGA03290, MSBNK-RIKEN_ReSpect-PS086206, MSBNK-RIKEN_NPDepo-NGA03291, MSBNK-RIKEN_NPDepo-NGA05152, MSBNK-RIKEN_ReSpect-PS086204, MSBNK-RIKEN_NPDepo-NGA05154, MSBNK-RIKEN_ReSpect-PS086201, MSBNK-RIKEN_ReSpect-PS086202, MSBNK-RIKEN_ReSpect-PS086203, MSBNK-RIKEN_ReSpect-PS086205, MSBNK-RIKEN_NPDepo-NGA05153, MSBNK-RIKEN_NPDepo-CB000306, MSBNK-IPB_Halle-PB000746, MSBNK-RIKEN-PR100809, MSBNK-BS-BS003482, MSBNK-BS-BS003483, MSBNK-BS-BS003484, MSBNK-BS-BS003486, MSBNK-BS-BS003487, MSBNK-BS-BS003485, MSBNK-IPB_Halle-PB000745, MSBNK-IPB_Halle-PB000781, MSBNK-IPB_Halle-PB000782, MSBNK-RIKEN-PR020043, MSBNK-RIKEN-PR100362, MSBNK-BS-BS003488, MSBNK-RIKEN-PR100810

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavonoid o-glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.337

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Chemical structure download