chempirical

Baicalin

C21H18O11CAS 21967-41-9446.36 g/mol

Open in Covalent MOL file
OHOOOOOOHHOHOHOHO
AcetalAlcoholCarboxylic acidEtherPhenol

Properties

Molecular formula
C21H18O11
Molar mass
446.36 g/mol
Exact mass
446.0849 Da
Melting point
223 °C
logP
0.14Crippen estimate
Polar surface area
187.1 Ų
H-bond donors / acceptors
6 / 10
Rotatable bonds
4
Stereocentres
S, S, R, S, Sin SMILES atom order

Identifiers

CAS number
21967-41-9
SMILES
O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • β-D-Glucopyranosiduronic acid, 5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl
  • 5,6-Dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl β-D-glucopyranosiduronic acid
  • Baicalein 7-glucuronide
  • Baicalein 7-O-β-D-glucuronide
  • Baicalein 7-O-glucuronide

Work with Baicalin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Scutellarin27740-01-887 % similar Oroxylin A 7-O-glucuronide36948-76-282 % similar Scutellarin methylester119262-68-968 % similar Baicalein 7-O-diglucoside114482-86-965 % similar Oroxindin51059-44-064 % similar Luteolin 7-O-glucuronide29741-10-459 % similar Saponarin20310-89-851 % similar Homoplantaginin17680-84-150 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Apigenin 7-O-glucuronide29741-09-1

Elsewhere

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