Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006798

Phytochemical name: Daidzin

Synonymous chemical names:
Daidzein-7-glucoside, Daidzin, daidzin, daidzein-7-glucoside

External chemical identifiers:
CID:CID_107971, ChEMBL:CHEMBL486422, ChEBI:CHEBI:42202, ZINC:ZINC000004098610, FDASRS:4R2X91A5M5, SureChEMBL:SCHEMBL315373, MolPort-000-002-994

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Chemical structure information

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

InChI:
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1

InChIKey:
KYQZWONCHDNPDP-QNDFHXLGSA-N

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

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

Link to spectral information:
MSBNK-RIKEN-PR040207, MSBNK-RIKEN-PR040208, MSBNK-RIKEN-PR040209, MSBNK-RIKEN-PR100257, MSBNK-RIKEN-PR100680, MSBNK-RIKEN_ReSpect-PS043801, MSBNK-RIKEN_ReSpect-PS043802, MSBNK-RIKEN_ReSpect-PS043803, MSBNK-RIKEN_ReSpect-PS043807, MSBNK-RIKEN_ReSpect-PS043805, MSBNK-RIKEN_ReSpect-PS043806, MSBNK-RIKEN_ReSpect-PS043808, MSBNK-RIKEN_ReSpect-PS043809, MSBNK-RIKEN_ReSpect-PS043810, MSBNK-RIKEN_ReSpect-PS043811, MSBNK-RIKEN-PR040206, MSBNK-RIKEN_ReSpect-PS043804, MSBNK-RIKEN-PR040205, MSBNK-RIKEN-PR040202, MSBNK-RIKEN-PR040203, MSBNK-RIKEN-PR040204, MSBNK-BS-BS003830, MSBNK-BS-BS003831, MSBNK-BS-BS003832, MSBNK-BS-BS003834, MSBNK-BS-BS003835, MSBNK-MSSJ-MSJ00912, MSBNK-BS-BS003833, MSBNK-MSSJ-MSJ00914, MSBNK-MSSJ-MSJ00915, MSBNK-MSSJ-MSJ00916, MSBNK-MSSJ-MSJ00917, MSBNK-MSSJ-MSJ00918, MSBNK-RIKEN-PR020022, MSBNK-MSSJ-MSJ00913

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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: 1.539

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Chemical structure download