chempirical

Prunetin

C16H12O5CAS 552-59-0284.27 g/mol

Open in Covalent MOL file
OOHOOHO
EtherPhenol

Properties

Molecular formula
C16H12O5
Molar mass
284.27 g/mol
Exact mass
284.0685 Da
Melting point
239.5 °C
logP
2.88Crippen estimate
Polar surface area
79.9 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
2

Identifiers

CAS number
552-59-0
SMILES
COc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey
KQMVAGISDHMXJJ-UHFFFAOYSA-N
InChI
InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3

Weigh it out

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

Names and synonyms

5 names
  • 4H-1-Benzopyran-4-one, 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-
  • Isoflavone, 4′,5-dihydroxy-7-methoxy-
  • 5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one
  • 5,4′-Dihydroxy-7-methoxyisoflavone
  • 7-O-Methylgenistein

Work with Prunetin

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

Genistein446-72-071 % similar Tectorigenin548-77-669 % similar Rhamnocitrin569-92-663 % similar Formononetin485-72-361 % similar Genistin529-59-958 % similar 5-Methyl-7-methoxyisoflavone82517-12-258 % similar 6,7,4′-Trihydroxyisoflavone17817-31-155 % similar 4′,7-Dimethoxyisoflavone1157-39-754 % similar

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

Same formula

(-)-Maackiain2035-15-6 Calycosin20575-57-9 Glycitein40957-83-3 Genkwanin437-64-9 Obtusifolin477-85-0 Oroxylin A480-11-5 Acacetin480-44-4 Biochanin A491-80-5

Elsewhere

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