chempirical

Afzelin

C21H20O10CAS 482-39-3432.38 g/mol

Open in Covalent MOL file
OOHOOOHHOOHOHOHO
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C21H20O10
Molar mass
432.38 g/mol
Exact mass
432.1056 Da
Melting point
172–174 °C (decomposes)
logP
0.78Crippen estimate
Polar surface area
170.1 Ų
H-bond donors / acceptors
6 / 10
Rotatable bonds
3
Stereocentres
S, S, R, R, Rin SMILES atom order

Identifiers

CAS number
482-39-3
SMILES
C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey
SOSLMHZOJATCCP-AEIZVZFYSA-N
InChI
InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1

Weigh it out

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

Names and synonyms

17 names · show all
  • 4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-
  • 3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
  • Kaempferol 3-rhamnoside
  • Kaempferol 3-L-rhamnoside
  • Afzeloside
  • Kaempferol 3-O-rhamnoside
  • Kaempferol 3-O-α-L-rhamnopyranoside
  • Kaempferol 3-α-L-rhamnopyranoside
  • Kaempferol 3-O-α-L-rhamnoside
  • Kaempferin
  • Kaempherol 3-O-α-L-rhamnopyranoside
  • Kaempferol rhamnoside
  • Kaempferol 3-(6-deoxy-L-mannopyranoside)
  • Kaempherol 3-O-α-rhamnoside
  • 3-O-α-L-Rhamnopyranosylkaempferol
  • Kaempferol 3-O-rhamnopyranoside
  • Kaempferol-3-α-L-rhamnose

Work with Afzelin

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

Kaempferitrin482-38-286 % similar Quercitrin522-12-386 % similar Kaempferol 3-O-rutinoside17650-84-984 % similar Myricitrin17912-87-781 % similar Clitorin55804-74-575 % similar Astragalin480-10-474 % similar Rutin153-18-474 % similar Robinin301-19-974 % similar

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

Same formula

3′-Hydroxypuerarin117060-54-5 Sophoricoside152-95-4 Emodin 8-O-β-D-glucopyranoside23313-21-5 Isovitexin29702-25-8 Aloe-emodin 8-O-β-D-glucopyranoside33037-46-6 Vitexin3681-93-4 Emodin 1-O-β-D-glucopyranoside38840-23-2 Isovitexin38953-85-4

Elsewhere

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