Licochalcone D

C₂₁H₂₂O₅CAS 144506-15-0354.40 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
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

144506-15-0

SMILES

CC(=CCC1=C(C=CC(=C1)C(=O)/C=C/C2=C(C(=C(C=C2)O)O)OC)O)C

InChIKey

RETRVWFVEFCGOK-RMKNXTFCSA-N

InChI

InChI=1S/C21H22O5/c1-13(2)4-5-15-12-16(8-10-18(15)23)17(22)9-6-14-7-11-19(24)20(25)21(14)26-3/h4,6-12,23-25H,5H2,1-3H3/b9-6+

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Names and synonyms

1 names

2-Propen-1-one, 3-(3,4-dihydroxy-2-methoxyphenyl)-1-[4-hydroxy-3-(3-methyl-2-butenyl)P henyl]-, (E)-

Work with Licochalcone D

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

Licochalcone B58749-23-864 % similar 4′-O-Methylbavachalcone20784-60-550 % similar Isobavachalcone20784-50-342 % similar 3'-Allyl-4'-hydroxyacetophenone1132-05-440 % similar Bavachin19879-32-440 % similar Mangostin6147-11-140 % similar Demethylsuberosin21422-04-839 % similar β-Mangostin20931-37-738 % similar

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

Same formula

Xanthohumol6754-58-1 Isoxanthohumol70872-29-6 Notopterol88206-46-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook