chempirical

Kushenol I

C26H30O7CAS 99119-69-4454.52 g/mol

Open in Covalent MOL file
HOOOOOHHOOH
AlcoholAlkeneEtherKetonePhenol

Properties

Molecular formula
C26H30O7
Molar mass
454.52 g/mol
Exact mass
454.1992 Da
logP
4.58Crippen estimate
Polar surface area
116.5 Ų
H-bond donors / acceptors
4 / 7
Rotatable bonds
7
Stereocentres
R, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
99119-69-4
SMILES
CC(=CC[C@H](CC1=C2C(=C(C=C1O)OC)C(=O)[C@@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C
InChIKey
QKEDJCCCNZWOBS-SGOPFIAHSA-N
InChI
InChI=1S/C26H30O7/c1-13(2)6-7-15(14(3)4)10-18-20(29)12-21(32-5)22-23(30)24(31)26(33-25(18)22)17-9-8-16(27)11-19(17)28/h6,8-9,11-12,15,24,26-29,31H,3,7,10H2,1-2,4-5H3/t15-,24+,26-/m1/s1

Weigh it out

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

Work with Kushenol I

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

2'-O-Methylkurarinone270249-38-268 % similar Sophoraflavanone G97938-30-262 % similar Kushenol A99217-63-750 % similar Isoxanthohumol70872-29-644 % similar Xanthohumol6754-58-140 % similar Silychristin33889-69-939 % similar Aromadendrin480-20-637 % similar Isosilybin A142796-21-237 % similar

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

Same formula

Obacunone751-03-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook