chempirical

Luteolin 7-O-glucuronide

C21H18O12CAS 29741-10-4462.36 g/mol

Open in Covalent MOL file
OHOOOOHOOHOHOHOHOHO
AcetalAlcoholCarboxylic acidEtherPhenol

Properties

Molecular formula
C21H18O12
Molar mass
462.36 g/mol
Exact mass
462.0798 Da
Melting point
242–244 °C
logP
-0.15Crippen estimate
Polar surface area
207.3 Ų
H-bond donors / acceptors
7 / 11
Rotatable bonds
4
Stereocentres
S, S, R, S, Sin SMILES atom order

Identifiers

CAS number
29741-10-4
SMILES
O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey
VSUOKLTVXQRUSG-ZFORQUDYSA-N
InChI
InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1

Weigh it out

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

Names and synonyms

12 names
  • β-D-Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-1-benzopyran-7-yl
  • Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-1-benzopyran-7-yl, β-D-
  • Flavone, 3′,4′,5,7-tetrahydroxy-, 7-β-D-glucopyranuronoside
  • 2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-4H-1-benzopyran-7-yl β-D-glucopyranosiduronic acid
  • Luteolin 7-glucuronide
  • Luteolin-7-β-D-glucuronide
  • Luteolin 7-O-β-D-glucuronide
  • Luteolin 7-O-β-glucuronide
  • Luteolin 7-O-β-D-glucuronopyranoside
  • Cyanidenon-7-O-β-D-glucuronic acid
  • Luteolin 7-O-β-glucuronopyranoside
  • Luteolin 7-O-beta-D-glucuronide

Work with Luteolin 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

Apigenin 7-O-glucuronide29741-09-185 % similar Cynaroside5373-11-571 % similar Apigetrin578-74-560 % similar Miquelianin22688-79-560 % similar Baicalin21967-41-959 % similar Diosmetin 7-O-β-D-glucoside20126-59-459 % similar Veronicastroside25694-72-858 % similar Tilianin4291-60-557 % similar

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

Same formula

Kaempferol 3-O-glucuronide22688-78-4 Scutellarin27740-01-8

Elsewhere

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