chempirical

Calycosin

C16H12O5CAS 20575-57-9284.27 g/mol

Open in Covalent MOL file
OOOHOHO
EtherPhenol

Properties

Molecular formula
C16H12O5
Molar mass
284.27 g/mol
Exact mass
284.0685 Da
Melting point
250–251 °C
logP
2.88Crippen estimate
Polar surface area
79.9 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
2

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P316, P321, P330, P405, P501

Identifiers

CAS number
20575-57-9
SMILES
COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1O
InChIKey
ZZAJQOPSWWVMBI-UHFFFAOYSA-N
InChI
InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3

Weigh it out

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

Names and synonyms

9 names
  • 4H-1-Benzopyran-4-one, 7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-
  • Isoflavone, 3′,7-dihydroxy-4′-methoxy-
  • 7-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
  • 3′,7-Dihydroxy-4′-methoxyisoflavone
  • 7,3′-Dihydroxy-4′-methoxyisoflavone
  • 3′-Hydroxyformononetin
  • Cyclosin
  • Cyclosin (isoflavone)
  • 7-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)benzopyran-4-one

Work with Calycosin

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

3′,4′,7-Trihydroxyisoflavone485-63-272 % similar Formononetin485-72-371 % similar Daidzein486-66-865 % similar Calycosin 7-o-beta-D-glucoside20633-67-460 % similar 3-(2,2-Dimethyl-2H-1-benzopyran-6-yl)-7-hydroxy-4H-1-benzopyran-4-one53947-92-559 % similar 7-Hydroxyisoflavone13057-72-259 % similar Neobavaisoflavone41060-15-557 % similar 6,7,4′-Trihydroxyisoflavone17817-31-156 % similar

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

Same formula

(-)-Maackiain19908-48-6 (-)-Maackiain2035-15-6 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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