Isoprunetin

C₁₆H₁₂O₅CAS 4569-98-6284.27 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₆H₁₂O₅
Molar mass: 284.27 g/mol
Exact mass: 284.0685 Da
logP: 2.88Crippen estimate
Polar surface area: 79.9 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H400 Very toxic to aquatic life100% of notifiers
H410 Very toxic to aquatic life with long lasting effects100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P273, P301+P316, P321, P330, P391, P405, P501

Identifiers

CAS number

4569-98-6

SMILES

COC1=CC(=CC2=C1C(=O)C(=CO2)C3=CC=C(C=C3)O)O

InChIKey

YSINCDVRUMTOPK-UHFFFAOYSA-N

InChI

InChI=1S/C16H12O5/c1-20-13-6-11(18)7-14-15(13)16(19)12(8-21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3

Weigh it out

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

Names and synonyms

10 names

7-Hydroxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-one
5--O-Methylgenistein
4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-
7-Hydroxy-3-(4-hydroxyphenyl)-5-methoxy-4H-1-benzopyran-4-one
5-O-Methylgenistein
7-Hydroxy-3-(4-hydroxyphenyl)-5-methoxy-4H-chromen-4-one
5-Methoxydaidzein
4',7-Dihydroxy-5-methoxyisoflavone
7,4'-Dihydroxy-5-methoxyisoflavone
7-Hydroxy-3-(4-hydroxyphenyl)-5-methoxy-chromen-4-one

Work with Isoprunetin

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

Biochanin A491-80-569 % similar Prunetin552-59-069 % similar Genistein446-72-068 % similar Tectorigenin548-77-666 % similar Formononetin485-72-361 % similar 5-Hydroxy-4',7-dimethoxyisoflavone34086-51-658 % similar Daidzein486-66-858 % similar 6,7,4′-Trihydroxyisoflavone17817-31-152 % similar

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

Same formula

(-)-Maackiain19908-48-6 (-)-Maackiain2035-15-6 Calycosin20575-57-9 Glycitein40957-83-3 Genkwanin437-64-9 Obtusifolin477-85-0 Oroxylin A480-11-5 Acacetin480-44-4

Elsewhere

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