Luteolin 7-O-(2-(beta-D-apiofuranosyl)-beta-D-glucopyranoside)

C26H28O15CAS 506410-53-3580.50 g/mol

Open in Covalent MOL file
OOHOHOOOHOHOHOOOHOHOOHOH
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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

Search the SDS library

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
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.93 (d, J = 7.0 Hz, 1H), 6.85 (dd, J = 7.7, 1.6 Hz, 1H), 6.74 (d, J = 1.6 Hz, 1H), 6.65 (d, J = 7.7 Hz, 1H), 6.28 (d, J = 1.6 Hz, 1H), 6.23 (d, J = 1.6 Hz, 1H), 6.17 (d, J = 7.0 Hz, 1H), 5.67 (s, 1H), 5.30 (br s, 1H), 5.30 (br s, 1H), 5.30 (br s, 1H), 5.01 (d, J = 7.0 Hz, 1H), 4.69 (t, J = 7.0 Hz, 1H), 4.49 (t, J = 7.0 Hz, 1H), 4.41 (m, J = 7.0 Hz, 1H), 4.35 (m, J = 7.0 Hz, 1H), 4.12 (s, 2H), 3.98 (s, 2H), 3.95 (d, J = 7.0 Hz, 2H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 190.8, 166.1, 161.6, 159.7, 156.4, 142.5, 141.8, 131.5, 123.5, 120.7, 120.1, 117.0, 114.7, 107.0, 97.2, 96.0, 88.1, 86.2, 85.7, 85.7, 85.1, 79.1, 77.0, 74.6, 63.2, 62.5.
[M + H]+
[M + H]+ Calcd for C26H29O15 581.1501
[M + Na]+
[M + Na]+ Calcd for C26H28NaO15 603.1320
[M − H]−
[M − H]− Calcd for C26H27O15 579.1355
Elemental analysis
Anal. Calcd for C26H28O15: C, 53.80; H, 4.86.

Weigh it out

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

Names and synonyms

5 names
  • Luteolin 7-O-[2-(β-D-apiofuranosyl)-β-D-glucopyranoside]
  • 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-(beta-D-apiofuranosyl)-beta-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 Fortunellin20633-93-659 % similar 7-O-beta-D-Glucopyranoside19993-32-959 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Leucoside27661-51-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook