Chemical Components in the PDB

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HUL : Summary

Code

HUL

One-letter code

X

Molecule name

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

Synonyms

Hispidulin

Systematic names

ProgramVersionName
ACDLabs 12.01 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one
OpenEye OEToolkits 1.9.2 2-(4-hydroxyphenyl)-6-methoxy-5,7-bis(oxidanyl)chromen-4-one

Formula

C16 H12 O6

Formal charge

0

Molecular weight

300.263 Da

SMILES

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

IUPAC InChI

InChI=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

IUPAC InChI key

IHFBPDAQLQOCBX-UHFFFAOYSA-N
HUL

wwPDB Information

Atom count

34 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-01-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned