0XE

5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid

Created:	2012-09-14
Last modified:	2021-03-01

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3 entries where 0XE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	5
Bond Count	53
Aromatic Bond Count	12

2D diagram of 0XE

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Chemical Component Summary
Name	5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid
Synonyms	Baicalin
Systematic Name (OpenEye OEToolkits)	(2S,3S,4S,5R,6S)-6-[5,6-bis(oxidanyl)-4-oxidanylidene-2-phenyl-chromen-7-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid
Formula	C₂₁ H₁₈ O₁₁
Molecular Weight	446.361
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C4OC(Oc3c(O)c(O)c2c(OC(c1ccccc1)=CC2=O)c3)C(O)C(O)C4O
SMILES	CACTVS	3.370	O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)Oc2cc3OC(=CC(=O)c3c(O)c2O)c4ccccc4
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C2=CC(=O)c3c(cc(c(c3O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O2
Canonical SMILES	CACTVS	3.370	O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)Oc2cc3OC(=CC(=O)c3c(O)c2O)c4ccccc4
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C2=CC(=O)c3c(cc(c(c3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O2
InChI	InChI	1.03	InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
InChIKey	InChI	1.03	IKIIZLYTISPENI-ZFORQUDYSA-N

Related Resource References

Resource Name	Reference
PubChem	64982
ChEMBL	CHEMBL485818
ChEBI	CHEBI:2981

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.