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19902-91-1 | 2H-Pyran-2-one, 6-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dihydro-4-methoxy-, (6S)-
CAS No: 19902-91-1 Catalog No: AG002BW6 MDL No:MFCD00221731
Product Description
Catalog Number:
AG002BW6
Chemical Name:
2H-Pyran-2-one, 6-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dihydro-4-methoxy-, (6S)-
CAS Number:
19902-91-1
Molecular Formula:
C15H16O5
Molecular Weight:
276.2845
MDL Number:
MFCD00221731
IUPAC Name:
(2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one
InChI:
InChI=1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3/t11-/m0/s1
InChI Key:
RSIWXFIBHXYNFM-NSHDSACASA-N
SMILES:
COC1=CC(=O)O[C@H](C1)CCc1ccc2c(c1)OCO2
UNII:
FZ66MQ73GS
NSC Number:
112159
Properties
Complexity:
392
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
276.1g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
276.288g/mol
Monoisotopic Mass:
276.1g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
54A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
Literature
| Title | Journal |
|---|---|
| Dihydromethysticin (DHM) Blocks Tobacco Carcinogen 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK)-Induced O(6)-Methylguanine in a Manner Independent of the Aryl Hydrocarbon Receptor (AhR) Pathway in C57BL/6 Female Mice. | Chemical research in toxicology 20161121 |
| Exploration of natural compounds as sources of new bifunctional scaffolds targeting cholinesterases and beta amyloid aggregation: the case of chelerythrine. | Bioorganic & medicinal chemistry 20121115 |
| Kavalactone metabolism in rat liver microsomes. | Phytotherapy research : PTR 20120701 |
| Methysticin and 7,8-dihydromethysticin are two major kavalactones in kava extract to induce CYP1A1. | Toxicological sciences : an official journal of the Society of Toxicology 20111201 |
| Identification of methysticin as a potent and non-toxic NF-kappaB inhibitor from kava, potentially responsible for kava's chemopreventive activity. | Bioorganic & medicinal chemistry letters 20091001 |
| Permeability studies of Kavalactones using a Caco-2 cell monolayer model. | Journal of clinical pharmacy and therapeutics 20070601 |
| Herbicidal and Fungicidal Activities of Lactones in Kava (Piper methysticum). | Journal of agricultural and food chemistry 20060208 |
| Pharmacokinetics and disposition of the kavalactone kawain: interaction with kava extract and kavalactones in vivo and in vitro. | Drug metabolism and disposition: the biological fate of chemicals 20051001 |
| Determination of six kavalactones in dietary supplements and selected functional foods containing Piper methysticum by isocratic liquid chromatography with internal standard. | Journal of AOAC International 20050101 |
| In vitro toxicity of kava alkaloid, pipermethystine, in HepG2 cells compared to kavalactones. | Toxicological sciences : an official journal of the Society of Toxicology 20040501 |
| Inhibition of cytochrome P450 3A4 by extracts and kavalactones of Piper methysticum (Kava-Kava). | Planta medica 20021201 |
| Interaction of various Piper methysticum cultivars with CNS receptors in vitro. | Planta medica 20010601 |
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