chempirical

Nobiletin

C21H22O8CAS 478-01-3402.40 g/mol

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Ether

Properties

Molecular formula
C21H22O8
Molar mass
402.40 g/mol
Exact mass
402.1315 Da
Melting point
136.5–137.5 °C
logP
3.51Crippen estimate
Polar surface area
85.6 Ų
H-bond donors / acceptors
0 / 8
Rotatable bonds
7

Identifiers

CAS number
478-01-3
SMILES
COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC
InChIKey
MRIAQLRQZPPODS-UHFFFAOYSA-N
InChI
InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3

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Names and synonyms

9 names
  • 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-
  • Flavone, 3′,4′,5,6,7,8-hexamethoxy-
  • 2-(3,4-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one
  • 5,6,7,8,3′,4′-Hexamethoxyflavone
  • 3′,4′,5,6,7,8-Hexamethoxyflavone
  • NSC 618903
  • NSC 76751
  • PMF 90
  • 2-(3,4-Dimethoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one

Work with Nobiletin

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

5-Demethylnobiletin2174-59-680 % similar Isosinensetin17290-70-979 % similar 3′-Hydroxy-4′,5,6,7,8-pentamethoxyflavone112448-39-278 % similar Tangeretin481-53-872 % similar Sinensetin2306-27-671 % similar 3,5,6,7,8,3′,4′-Heptamethoxyflavone1178-24-162 % similar 5,7,3′,4′-Tetramethoxyflavone855-97-060 % similar Eupatilin22368-21-460 % similar

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

Elsewhere

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