Oroxylin A 7-O-glucuronide

C₂₂H₂₀O₁₁CAS 36948-76-2460.39 g/mol

Open in Covalent MOL file

Acetal Alcohol Carboxylic acid Ether Phenol

Properties

Molecular formula: C₂₂H₂₀O₁₁
Molar mass: 460.39 g/mol
Exact mass: 460.1006 Da
logP: 0.45Crippen estimate
Polar surface area: 176.1 Å²
H-bond donors / acceptors: 5 / 10
Rotatable bonds: 5
Stereocentres: S, S, S, S, Rin SMILES atom order

Identifiers

CAS number

36948-76-2

SMILES

COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O

InChIKey

QXIPXNZUEQYPLZ-QSUZLTIMSA-N

InChI

InChI=1S/C22H20O11/c1-30-19-13(32-22-18(27)16(25)17(26)20(33-22)21(28)29)8-12-14(15(19)24)10(23)7-11(31-12)9-5-3-2-4-6-9/h2-8,16-18,20,22,24-27H,1H3,(H,28,29)/t16-,17-,18+,20-,22+/m0/s1

Weigh it out

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

Names and synonyms

7 names

β-D-Glucopyranosiduronic acid, 5-hydroxy-6-methoxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl
5-Hydroxy-6-methoxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl β-D-glucopyranosiduronic acid
6-Methoxybaicalein 7-glucuronide
Oroxylin 7-glucuronide
Oroxylin A-7-O-β-D-glucuronide
Oroxylin A glucoronide
Oroxylin A 7-glucuronide

Work with Oroxylin A 7-O-glucuronide

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

Baicalin21967-41-982 % similar Scutellarin27740-01-871 % similar Homoplantaginin17680-84-164 % similar Scutellarin methylester119262-68-961 % similar Nepitrin569-90-459 % similar Pectolinarin28978-02-158 % similar Apigenin 7-O-glucuronide29741-09-157 % similar Oroxylin A480-11-555 % similar

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

Same formula

Oroxindin51059-44-0

Elsewhere

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