Baicalin | SBID = 1664 | Compound | Pubchem logo

Struc Structure

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Molecular Properties

Interactions: 9
PubChem TPSA/Å2: 183.0
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP): 1.1
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 6.0
Number of H-Bond Acceptors: 11.0
Number of Stereogenic Bonds (E/Z): 0.0
Number of Stereogenic Atoms (R/S): 5.0
3D Volume/Å3: 314.0
Sum Formula: C21H18O11
M / g/mol: 446.4
Complexity: 748.0
Number of Conformers: 10.0

Identifiers

  • Tags: aromatic, typical guest
  • Name: Baicalin
  • Preferred Abbreviation: Baicalin
  • IUPAC Name: (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
  • CAS: 21967-41-9
  • CID: 64982
  • InChiKey: IKIIZLYTISPENI-ZFORQUDYSA-N
  • 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
  • CanoSmiles: C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
  • IsoSmiles: 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