chempirical

Apigenin 7-O-rutinoside

C27H30O14CAS 552-57-8578.52 g/mol

Open in Covalent MOL file
OOOOOHOOHOHOHOHOHOHOOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C27H30O14
Molar mass
578.52 g/mol
Exact mass
578.1636 Da
Melting point
262–264 °C
logP
-1.10Crippen estimate
Polar surface area
229.0 Ų
H-bond donors / acceptors
8 / 14
Rotatable bonds
6
Stereocentres
S, R, R, S, R, S, S, R, R, Rin SMILES atom order

Identifiers

CAS number
552-57-8
SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey
FKIYLTVJPDLUDL-SLNHTJRHSA-N
InChI
InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/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-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-
  • Isorhoifolin
  • Flavone, 4′,5,7-trihydroxy-, 7-β-rutinoside
  • 7-[[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
  • Apigenin 7-rutinoside
  • Apigenin 7-β-rutinoside
  • Apigenin 7-O-β-D-glucopyranosyl-(6→1)-α-L-rhamnopyranoside
  • 5,7,4′-Trihydroxyflavone 7-O-rutinoside
  • Apigenin 7-O-α-L-rhamnosyl-(1→6)-β-D-glucopyranoside
  • Apigenin-7-O-β-D-rutinoside
  • Apigenin-7-O-gluco(6′-1′′′) rhamnoside
  • Apigenin 7-O-α-L-rhamnopyranosyl-(1→6)-β-D-glucopyranoside

Work with Apigenin 7-O-rutinoside

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

Linarin480-36-487 % similar Diosmin520-27-482 % similar Apigetrin578-74-574 % similar Robinin301-19-973 % similar Veronicastroside25694-72-866 % similar Pectolinarin28978-02-165 % similar Tilianin4291-60-565 % similar Neodiosmin38665-01-964 % similar

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

Same formula

Rhoifolin17306-46-6 Kaempferitrin482-38-2 Vitexin 2′′-O-rhamnoside64820-99-1

Elsewhere

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