Spinosin

C28H32O15CAS 72063-39-9608.55 g/mol

Open in Covalent MOL file
OOOHOOHOHOHOHOOOHOHOHOOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C28H32O15
Molar mass
608.55 g/mol
Exact mass
608.1741 Da
Melting point
149 °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, S, S, Rin SMILES atom order

Hazards

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

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Identifiers

CAS number
72063-39-9
SMILES
COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey
VGGSULWDCMWZPO-ODEMIOGVSA-N
InChI
InChI=1S/C28H32O15/c1-39-14-7-15-18(12(32)6-13(40-15)10-2-4-11(31)5-3-10)22(35)19(14)26-27(24(37)21(34)16(8-29)41-26)43-28-25(38)23(36)20(33)17(9-30)42-28/h2-7,16-17,20-21,23-31,33-38H,8-9H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26+,27-,28+/m1/s1

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Names and synonyms

4 names
  • 4H-1-Benzopyran-4-one, 6-(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-
  • 6-(2-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one
  • Flavoayamenin
  • Swertisin 2′′-O-glucoside

Work with Spinosin

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

Saponarin20310-89-876 % similar 6′′-Feruloylspinosin77690-92-775 % similar Homoplantaginin17680-84-172 % similar Isovitexin29702-25-867 % similar Isovitexin38953-85-467 % similar Vaccarin53452-16-762 % similar Vitexin 2''-O-rhamnoside64820-99-161 % similar (1S)-1,5-Anhydro-1-(5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl)-4-O-beta-D-glucopyranosyl-D-glucitol178468-00-361 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Neodiosmin38665-01-9 Diosmin520-27-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook