A1EGT

Apigetrin

Created:	2024-12-03
Last modified:	2025-06-25

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1 entries where A1EGT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	5
Bond Count	54
Aromatic Bond Count	12

2D diagram of A1EGT

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Chemical Component Summary
Name	Apigetrin
Synonyms	apigenin 7-O-beta-glucoside
Systematic Name (OpenEye OEToolkits)	7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-5-oxidanyl-chromen-4-one
Formula	C₂₁ H₂₀ O₁₀
Molecular Weight	432.378
Type	D-SACCHARIDE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC[CH]1O[CH](Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)cc4)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C2=CC(=O)c3c(cc(cc3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
Canonical SMILES	CACTVS	3.385	OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C2=CC(=O)c3c(cc(cc3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChI	InChI	1.06	InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
InChIKey	InChI	1.06	KMOUJOKENFFTPU-QNDFHXLGSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL487017
PubChem	5280704
ChEMBL	CHEMBL487017
ChEBI	CHEBI:16778

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.