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- ChemComp-MYC: 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: MYC
NameName: 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
Synonyms: 2-(3,4,5-TRIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-4H-1-BENZOPYRAN-4-ONE; 3,3',4',5,5',7-HEXAHYDROXYFLAVONE; MYRICETIN;

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Chemical information

Composition
Formula: C15H10O8 / Number of atoms: 33 / Formula weight: 318.235 / Formal charge: 0
Others

1e90

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MYC / Model coordinates PDB-ID: 1E90
History
Create componentOct 4, 2000
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 10.04O=C1c3c(OC(=C1O)c2cc(O)c(O)c(O)c2)cc(O)cc3O
CACTVS 3.341Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3cc(O)c(O)c(O)c3)O
OpenEye OEToolkits 1.5.0c1c(cc(c(c1O)O)O)C2=C(C(=O)c3c(cc(cc3O2)O)O)O

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SMILES CANONICAL

CACTVS 3.341Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3cc(O)c(O)c(O)c3)O
OpenEye OEToolkits 1.5.0c1c(cc(c(c1O)O)O)C2=C(C(=O)c3c(cc(cc3O2)O)O)O

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InChI

InChI 1.03InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H

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InChIKey

InChI 1.03IKMDFBPHZNJCSN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
OpenEye OEToolkits 1.5.03,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

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