chempirical

Icariin

C33H40O15CAS 489-32-7676.67 g/mol

Open in Covalent MOL file
OOOOOHOHOHHOOHOOOOHOHHO
AcetalAlcoholAlkeneEtherPhenol

Properties

Molecular formula
C33H40O15
Molar mass
676.67 g/mol
Exact mass
676.2367 Da
Melting point
231–235 °C
logP
0.07Crippen estimate
Polar surface area
238.2 Ų
H-bond donors / acceptors
8 / 15
Rotatable bonds
9
Stereocentres
S, R, S, S, R, S, S, R, R, Rin SMILES atom order

Identifiers

CAS number
489-32-7
SMILES
COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
InChIKey
TZJALUIVHRYQQB-XLRXWWTNSA-N
InChI
InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1

Weigh it out

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

Names and synonyms

7 names
  • 4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-
  • 4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-
  • 3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one
  • Ieariline
  • Icariine
  • Icariln
  • Epimedium PE

Work with Icariin

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

Epmedin C110642-44-993 % similar Epimedin B110623-73-985 % similar Epimedin A110623-72-883 % similar Diphylloside B118544-18-682 % similar Icariside I56725-99-681 % similar Icariside ii113558-15-980 % similar Sagittatoside B118525-36-366 % similar Icariside I hydrate128988-55-660 % similar

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

Same formula

Sagittatoside A118525-35-2

Elsewhere

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