Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010070

Phytochemical name: Glycitin

Synonymous chemical names:
Glycitein-7-O-glucoside, glycitin, Glycitin

External chemical identifiers:
CID:CID_187808, ChEBI:CHEBI:80373, ZINC:ZINC000004349794, FDASRS:G2S44P62XC, SureChEMBL:SCHEMBL62443, MolPort-006-822-676

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3cc2OC)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1

InChIKey:
OZBAVEKZGSOMOJ-MIUGBVLSSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcoccc=O)c6cc%10OC))))))cccccc6))O))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

Link to spectral information:
MSBNK-MSSJ-MSJ02015, MSBNK-MSSJ-MSJ02020, MSBNK-MSSJ-MSJ02019, MSBNK-MSSJ-MSJ02018, MSBNK-MSSJ-MSJ02017, MSBNK-MSSJ-MSJ02016, MSBNK-MSSJ-MSJ02014, MSBNK-MSSJ-MSJ02010, MSBNK-MSSJ-MSJ02012, MSBNK-MSSJ-MSJ02011, MSBNK-MSSJ-MSJ02009, MSBNK-MSSJ-MSJ02008, MSBNK-MSSJ-MSJ02007, MSBNK-MSSJ-MSJ02013

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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: 1.556

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Chemical structure download