Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000514

Phytochemical name: Chrysin

Synonymous chemical names:
chrysin

External chemical identifiers:
CID:CID_5281607, ChEMBL:CHEMBL117, ChEBI:CHEBI:75095, ZINC:ZINC000003872070, FDASRS:3CN01F5ZJ5, SureChEMBL:SCHEMBL44474, MolPort-001-742-013

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1

InChI:
InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H

InChIKey:
RTIXKCRFFJGDFG-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)occc6=O)))cccccc6

Functional groups:
cO, coc, c=O

Link to spectral information:
MSBNK-Washington_State_Univ-BML01054, MSBNK-LCSB-LU080454, MSBNK-LCSB-LU080453, MSBNK-LCSB-LU080455, MSBNK-LCSB-LU080456, MSBNK-Washington_State_Univ-BML01057, MSBNK-Washington_State_Univ-BML80936, MSBNK-Washington_State_Univ-BML01063, MSBNK-Washington_State_Univ-BML01066, MSBNK-Washington_State_Univ-BML01069, MSBNK-Washington_State_Univ-BML80935, MSBNK-LCSB-LU080452, MSBNK-Washington_State_Univ-BML80937, MSBNK-Washington_State_Univ-BML80938, MSBNK-Washington_State_Univ-BML01060, MSBNK-LCSB-LU080451, MSBNK-Fiocruz-FIO00031, MSBNK-LCSB-LU080404, MSBNK-BS-BS003010, MSBNK-BS-BS003011, MSBNK-BS-BS003012, MSBNK-Fiocruz-FIO00023, MSBNK-Fiocruz-FIO00024, MSBNK-LCSB-LU080405, MSBNK-Fiocruz-FIO00026, MSBNK-Fiocruz-FIO00025, MSBNK-Fiocruz-FIO00028, MSBNK-Fiocruz-FIO00029, MSBNK-Fiocruz-FIO00030, MSBNK-Fiocruz-FIO00032, MSBNK-LCSB-LU080401, MSBNK-LCSB-LU080403, MSBNK-Fiocruz-FIO00027

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.226

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Chemical structure download