Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010099

Phytochemical name: Glycitein

Synonymous chemical names:
glycitein

External chemical identifiers:
CID:CID_5317750, ChEMBL:CHEMBL513024, ChEBI:CHEBI:34778, ZINC:ZINC000005999205, FDASRS:92M5F28TVF, SureChEMBL:SCHEMBL19720, MolPort-003-889-283

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Chemical structure information

SMILES:
COc1cc2c(cc1O)occ(c2=O)c1ccc(cc1)O

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

InChIKey:
DXYUAIFZCFRPTH-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O)))occc6=O))cccccc6))O

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

Link to spectral information:
MSBNK-MSSJ-MSJ02027, MSBNK-MSSJ-MSJ02028, MSBNK-MSSJ-MSJ02029, MSBNK-MSSJ-MSJ02030, MSBNK-MSSJ-MSJ02034, MSBNK-MSSJ-MSJ02032, MSBNK-MSSJ-MSJ02033, MSBNK-MSSJ-MSJ02026, MSBNK-MSSJ-MSJ02031, MSBNK-MSSJ-MSJ02025, MSBNK-MSSJ-MSJ02024, MSBNK-MSSJ-MSJ02023, MSBNK-BS-BS003688, MSBNK-BS-BS003689, MSBNK-BS-BS003690, MSBNK-BS-BS003687, MSBNK-BS-BS003692, MSBNK-MSSJ-MSJ02021, MSBNK-MSSJ-MSJ02022, MSBNK-BS-BS003691

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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: Isoflav-2-enes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 0.971

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Chemical structure download