Basic information
- CAS
13323-67-6- Standard SMILES
COc1ccc(C=CC(=O)c2ccc(O)cc2O)cc1O- InChIKey
WGVFVBIJKULVHA-UHFFFAOYSA-N- Molecular formula
- C16H14O5
- Average molar mass
- 286.28 g/mol
- Monoisotopic mass
- 286.08412354
Overview
2',4',3-Trihydroxy-4-methoxychalcone has been reported in Dahlia tenuicaulis with data available.
Names & identifiers
- Preferred name
- 1-(2,4-Dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
- IUPAC
- 1-(2,4-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
- English name
- 4-O-methylbutein
- Molecular formula
- C16H14O5
- Molecular weight
- 286.28
Names & synonyms
1-(2,4-Dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-oneSCHEMBL633170orb16834942',4',3-trihydroxy-4-methoxychalcone3,2a(2),4a(2)-Trihydroxy-4-methoxychalconeG902924-O-methylbutein3,2',4'-Trihydroxy-4-methoxychalcone3,4',6'-Trihydroxy-4-methoxychalcone2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-(E)-1-(2,4-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
Database identifiers
- CAS
13323-67-6- PubChem CID
- 25862
- DTXSID
DTXSID201291634
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 381
Physicochemical properties
- Melting point
- 198.5 · 198.5-200.5℃
- Boiling point
- 555.6 · 555.6±50.0 °C(Predicted)
- Density
- 1.369 · 1.369±0.06 g/cm3(Predicted)
- pka
- 7.33 · 7.33±0.35(Predicted)
- InChI
- InChI=1S/C16H14O5/c1-21-16-7-3-10(8-15(16)20)2-6-13(18)12-5-4-11(17)9-14(12)19/h2-9,17,19-20H,1H3
- InChIKey
- WGVFVBIJKULVHA-UHFFFAOYSA-N
- SMILES
- C(C1=CC=C(O)C=C1O)(=O)C=CC1=CC=C(OC)C(O)=C1
Chemistry & industry
Applications
Uses4-O-Methylbutein is a phenolic glucoside that can be isolated from Elsholtzia ciliata.4-O-Methylbutein exhibits neuroprotective effects against glutamate-induced HT22 cell death with an EC50 of 35.2 μM[1].
Suppliers31 total
宁波振岳医药科技有限公司19817745290 · [email protected]
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ALB Technology Limited702-983-3769 · [email protected]
武汉天植生物技术有限公司18607101326 15172504745 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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