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- ChemComp-HUL: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one -

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Basic information

EntryDatabase: PDB chemical components / ID: HUL
NameName: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one
Synonyms: Hispidulin

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Chemical information

Composition
Formula: C16H12O6 / Number of atoms: 34 / Formula weight: 300.263 / Formal charge: 0
Others

4xh6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HUL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XH6
History
Create componentJan 8, 2015
Initial releaseAug 26, 2015
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChemicalBook / CompTox / DrugBank / KEGG_Ligand / LipidMaps / Metabolights / Nikkaji / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C1c3c(O)c(OC)c(O)cc3OC(=C1)c2ccc(O)cc2
CACTVS 3.385COc1c(O)cc2OC(=CC(=O)c2c1O)c3ccc(O)cc3
OpenEye OEToolkits 1.9.2COc1c(cc2c(c1O)C(=O)C=C(O2)c3ccc(cc3)O)O

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SMILES CANONICAL

CACTVS 3.385COc1c(O)cc2OC(=CC(=O)c2c1O)c3ccc(O)cc3
OpenEye OEToolkits 1.9.2COc1c(cc2c(c1O)C(=O)C=C(O2)c3ccc(cc3)O)O

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InChI

InChI 1.03InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3

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InChIKey

InChI 1.03IHFBPDAQLQOCBX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one
OpenEye OEToolkits 1.9.22-(4-hydroxyphenyl)-6-methoxy-5,7-bis(oxidanyl)chromen-4-one

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PDB entries

Showing all 1 items

PDB-4xh6:
Crystal structure of proto-oncogene kinase Pim1 bound to hispidulin

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