chempirical

Tilianin

C22H22O10CAS 4291-60-5446.41 g/mol

Open in Covalent MOL file
OOOHOOOHOHOHHOO
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C22H22O10
Molar mass
446.41 g/mol
Exact mass
446.1213 Da
Melting point
260–262 °C
logP
0.35Crippen estimate
Polar surface area
159.1 Ų
H-bond donors / acceptors
5 / 10
Rotatable bonds
5
Stereocentres
S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
4291-60-5
SMILES
COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1
InChIKey
NLZCOTZRUWYPTP-MIUGBVLSSA-N
InChI
InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1

Weigh it out

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

Names and synonyms

12 names
  • 4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-
  • 7-(β-D-Glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
  • Moldavoside
  • Acacetin 7-O-β-D-glucopyranoside
  • Acacetin 7-O-glucoside
  • Acacetin 7-glucoside
  • Astroside
  • 7-O-β-D-Glucopyranosyl-4′-methylapigenin
  • Acacetin 7-O-β-D-glucoside
  • Apigenin-7-O-β-D-glucopyranoside-4′-O-methyl ether
  • Tilianine
  • Clerodendronone 1b

Work with Tilianin

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

Apigetrin578-74-584 % similar Diosmetin 7-O-β-D-glucoside20126-59-483 % similar Cynaroside5373-11-580 % similar Linarin480-36-476 % similar Rhoifolin17306-46-670 % similar Neodiosmin38665-01-969 % similar Veronicastroside25694-72-867 % similar Complanatuside116183-66-567 % similar

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

Same formula

3''-Methoxypuerarin117047-07-1 Physcion 1-O-β-D-glucoside26296-54-8 Glycitin40246-10-4 Trifolirhizin6807-83-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook