Xanthohumol

C₂₁H₂₂O₅CAS 6754-58-1354.40 g/mol

Open in Covalent MOL file

Alkene Ether Ketone Phenol

Properties

Molecular formula: C₂₁H₂₂O₅
Molar mass: 354.40 g/mol
Exact mass: 354.1467 Da
Melting point: 172 °C
logP: 4.22Crippen estimate
Polar surface area: 87.0 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 6
Double bonds: EE/Z, in SMILES order

Identifiers

CAS number

6754-58-1

SMILES

COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1

InChIKey

ORXQGKIUCDPEAJ-YRNVUSSQSA-N

InChI

InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+

Weigh it out

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

Names and synonyms

7 names

2-Propen-1-one, 1-[2,4-dihydroxy-6-methoxy-3-(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-, (2E)-
2-Propen-1-one, 1-[2,4-dihydroxy-6-methoxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-, (E)-
2-Propen-1-one, 1-[2,4-dihydroxy-6-methoxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-, (2E)-
(2E)-1-[2,4-Dihydroxy-6-methoxy-3-(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one
Xantho-flav
Xantho flav-pure
Xanthopure

Work with Xanthohumol

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

4′-O-Methylbavachalcone20784-60-567 % similar Isobavachalcone20784-50-364 % similar Cardamomin19309-14-952 % similar 2′-Hydroxy-4,4′,6′-trimethoxychalcone3420-72-250 % similar Desmethoxycurcumin22608-11-348 % similar 2′,4,4′,6′-Tetrahydroxychalcone73692-50-947 % similar Flavokavain B1775-97-947 % similar 8-Prenylnaringenin53846-50-743 % similar

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

Same formula

Licochalcone D144506-15-0 Isoxanthohumol70872-29-6 Notopterol88206-46-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia