baicalin   Click here for help

GtoPdb Ligand ID: 13076

Synonyms: 7-D-glucuronic acid-5,6-dihydroxy-flavone | Baicalein 7-glucuronide | compound 15 [PMID: 37666112]
PDB Ligand Immunopharmacology Ligand
Compound class: Natural product
Comment: Baicalin is one of the principal bioactive phytochemicals present in the Chinese herbal remedy made from Scutellaria baicalensis. It is also present in other skullcap species. Baicalin-containing remedies are traditionally believed to promote anti-inflammatory and antioxidant actions.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 11
Hydrogen bond donors 6
Rotatable bonds 4
Topological polar surface area 183.21
Molecular weight 446.36
XLogP 0.78
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C(=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O4)O)O)O)O2
Isomeric SMILES C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
InChI 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
InChI Key IKIIZLYTISPENI-ZFORQUDYSA-N
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Molecular structure representations generated using Open Babel