chempirical

Hesperidin methylchalcone

C29H36O15CAS 24292-52-2624.59 g/mol

Open in Covalent MOL file
OOOHOOOOHOOHOHHOOHOHOHO
AcetalAlcoholAlkeneEtherKetonePhenol

Properties

Molecular formula
C29H36O15
Molar mass
624.59 g/mol
Exact mass
624.2054 Da
logP
-0.96Crippen estimate
Polar surface area
234.3 Ų
H-bond donors / acceptors
8 / 15
Rotatable bonds
10
Stereocentres
S, R, R, S, R, R, R, S, S, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
24292-52-2
SMILES
COc1ccc(/C=C/C(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2OC)cc1O
InChIKey
FDHNLHLOJLLXDH-JIYHLSBYSA-N
InChI
InChI=1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3/b6-4+/t12-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1

Weigh it out

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

Names and synonyms

5 names
  • 2-Propen-1-one, 1-[4-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-hydroxy-6-methoxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-, (2E)-
  • Chalcone, 2′,3,4′-trihydroxy-4,6′-dimethoxy-, 4′-[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside]
  • 2-Propen-1-one, 1-[4-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-hydroxy-6-methoxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-, (E)-
  • (2E)-1-[4-[[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-hydroxy-6-methoxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-2-propen-1-one
  • Hesperitin methylchalkon

Work with Hesperidin methylchalcone

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

Hesperidin520-26-365 % similar Didymin14259-47-360 % similar Diosmin520-27-457 % similar Narirutin14259-46-257 % similar Eriocitrin13463-28-056 % similar Jionoside B1120406-37-353 % similar Rhaponticin155-58-852 % similar Linarin480-36-451 % similar

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

Same formula

Methylhesperidin11013-97-1 Isoforsythiaside1177581-50-8 Forsythoside H1178974-85-0 Verbascoside61276-17-3 Isoacteoside61303-13-7 Forsythoside A79916-77-1

Elsewhere

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