chempirical

Luteolin 7-O-[2-(β-D-apiofuranosyl)-β-D-glucopyranoside]

C26H28O15CAS 506410-53-3580.50 g/mol

Open in Covalent MOL file
OOHOHOOOHOHOOHOOOHHOHOOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C26H28O15
Molar mass
580.50 g/mol
Exact mass
580.1428 Da
Melting point
251–252 °C
logP
-1.78Crippen estimate
Polar surface area
249.2 Ų
H-bond donors / acceptors
9 / 15
Rotatable bonds
7
Stereocentres
S, R, S, S, R, S, R, Rin SMILES atom order

Identifiers

CAS number
506410-53-3
SMILES
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12
InChIKey
YSXNEFJASLJGTK-YRCFQSNFSA-N
InChI
InChI=1S/C26H28O15/c27-7-18-20(33)21(34)22(41-25-23(35)26(36,8-28)9-37-25)24(40-18)38-11-4-14(31)19-15(32)6-16(39-17(19)5-11)10-1-2-12(29)13(30)3-10/h1-6,18,20-25,27-31,33-36H,7-9H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1

Weigh it out

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

Names and synonyms

4 names
  • 4H-1-Benzopyran-4-one, 7-[(2-O-D-apio-β-D-furanosyl-β-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-
  • 7-[(2-O-D-Apio-β-D-furanosyl-β-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one
  • Graveobioside A
  • Luteolin 7-O-(2-apiosyl)glucoside

Work with Luteolin 7-O-[2-(β-D-apiofuranosyl)-β-D-glucopyranoside]

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

Apiin26544-34-388 % similar Veronicastroside25694-72-870 % similar Cynaroside5373-11-570 % similar Rhoifolin17306-46-661 % similar Neodiosmin38665-01-960 % similar Apigetrin578-74-560 % similar Diosmetin 7-O-β-D-glucoside20126-59-459 % similar Galuteolin20344-46-157 % similar

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

Elsewhere

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