1-[1,6-dihydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone
Basic information
- CAS
23566-96-3- Standard SMILES
CC(=O)c1c(C)cc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1O- InChIKey
VJDBDVUFFPRHSF-JZXZQAMYSA-N- Molecular formula
- C19H22O9
- Average molar mass
- 394.4 g/mol
- Monoisotopic mass
- 394.12638228
Overview
1-[1,6-dihydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone has been reported in Rheum palmatum, Senna tora, and Aphis nerii with data available.
Names & identifiers
- Preferred name
- 1-[1,6-dihydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone
- IUPAC
- 1-[1,6-dihydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone
- English name
- 2-Acetyl-3-methyl-8-(β-D-glucopyranosyloxy)-1,6-naphthalenediol
- Molecular formula
- C19H22O9
- Molecular weight
- 394.37
Names & synonyms
1-[1,6-dihydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone23566-96-36-Hydroxymusizin 8-O-glucosideNSC-362402NSC 3624026-hydroxymusizin glycoside6-hydroxymusizin-8-O-beta-D-glucopyranosideCompound NP-0090136-hydroxy-musizin-O-glucoseUR8M7J9T7Eorb3172107orb3179451
Show more names
Tinnevellin glucoside6-hydroxymusizin-8-O-β-D-glucopyranoside6-Hydroxymusizin 8-glucoside7-Acetyl-3,8-dihydroxy-6-methyl-1-naphtyl β-D-glucopyranoside2-Acetyl-3-methyl-8-(β-D-glucopyranosyloxy)-1,6-naphthalenediol1-[8-(β-D-Glucopyranosyloxy)-1,6-dihydroxy-3-methyl-2-naphtyl]ethanone1-[8-(-D-glucopyranosyloxy)-1,6-dihydro-3-methyl- 2-naphthalenyl] ethanoneEthanone, 1-[8-(β-D-glucopyranosyloxy)-1,6-dihydroxy-3-methyl-2-naphthalenyl]-
AKOS0407392576-hydroxymusizin 8-O-beta-D-glucosideT130188Glucopyranoside, 7-acetyl-3,8-dihydroxy-6-methyl-1-naphthyl, beta-D-1-[8-(beta-D-Glucopyranosyloxy)-1,6-dihydroxy-3-methyl-2-naphthalenyl]ethanoneEthanone, 1-[8-(beta-D-glucopyranosyloxy)-1,6-dihydroxy-3-methyl-2-naphthalenyl]-
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 157 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 558
Physicochemical properties
- InChI
- InChI=1/C19H22O9/c1-7-3-9-4-10(22)5-11(14(9)16(24)13(7)8(2)21)27-19-18(26)17(25)15(23)12(6-20)28-19/h3-5,12,15,17-20,22-26H,6H2,1-2H3/t12-,15-,17+,18-,19-/s3
- InChIKey
- VJDBDVUFFPRHSF-YOLHSLQUNA-N
- SMILES
- C(=O)(C1=C(C)C=C2C(=C1O)C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=CC(O)=C2)C |&1:12,13,15,17,19,r|
Chemistry & industry
Applications
UsesTinnevellin Glucoside is a benzophenone glucoside used primarily as a laxative medicine.
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Compound notes
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