6-O-Galloylalbiflorin
Grundinformationen
- CAS
929042-36-4- Standard-SMILES
C[C@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]1O)[C@]3(COC(=O)c1ccccc1)C(=O)O2- InChIKey
NKYKOCKNAQIWRZ-QKYHNZPSSA-N- Summenformel
- C30H32O15
- Durchschnittliche Molmasse
- 632,6 g/mol
- Monoisotopische Masse
- 632,17412031
Überblick
6'-O-galloylalbiflorin is a monoterpene glycoside that is albiflorin carrying a galloyl substituent at position 6. Isolated from the roots of Paeonia lactiflora. It has a role as an androgen antagonist, an antineoplastic agent and a plant metabolite. It is a beta-D-glucoside, a secondary alcohol, a bridged compound, a gallate ester, a gamma-lactone and a monoterpene glycoside. It is functionally related to an albiflorin.
Namen und Bezeichner
- Bevorzugter Name
- 6-O-Galloylalbiflorin
- IUPAC
- [(2R,3S,4S,5R,6S)-6-[[(1R,3R,4R,6S,9S)-9-(benzoyloxymethyl)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
- Englischer Name
- 6′-O-galloylalbiflorin
- Summenformel
- C30H32O15
- Molmasse
- 632.57
Namen und Synonyme
Galloylalbiflorin929042-36-46-o-GalloylalbiflorinPS2BCP6269(1R,3R,4R,6S,9S)-9-((Benzoyloxy)methyl)-4-hydroxy-6-methyl-1-((6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl)oxy)-7-oxatricyclo(4.3.0.03,9)nonan-8-one7-Oxatricyclo(4.3.0.03,9)nonan-8-one, 9-((benzoyloxy)methyl)-4-hydroxy-6-methyl-1-((6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl)oxy)-, (1R,3R,4R,6S,9S)-RefChem:258896'-O-GalloylalbiflorinUNII-PS2BCP6269[(2R,3S,4S,5R,6S)-6-[[(1R,3R,4R,6S,9S)-9-(benzoyloxymethyl)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoategalloylalbiflroin6'-galloylalbiflorin
Weitere Namen anzeigen
6′-O-galloylalbiflorin7-Oxatricyclo[4.3.0.03,9]nonan-8-one, 9-[(benzoyloxy)methyl]-4-hydroxy-6-methyl-1-[[6-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyl]oxy]-, (1R,3R,4R,6S,9S)-
orb1981747CHEBI:132816HY-N9917DA-53478CS-0204173(1R,3R,4R,6S,9S)-9-((BENZOYLOXY)METHYL)-4-HYDROXY-6-METHYL-1-((6-O-(3,4,5-TRIHYDROXYBENZOYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-7-OXATRICYCLO(4.3.0.03,9)NONAN-8-ONE7-OXATRICYCLO(4.3.0.03,9)NONAN-8-ONE, 9-((BENZOYLOXY)METHYL)-4-HYDROXY-6-METHYL-1-((6-O-(3,4,5-TRIHYDROXYBENZOYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-, (1R,3R,4R,6S,9S)-
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,4
- Polarare Oberfläche (TPSA)
- 239 Ų
- H-Brücken-Donoren
- 7
- H-Brücken-Akzeptoren
- 15
- Frei drehbare Bindungen
- 10
- Schwere Atome
- 45
- Formalladung
- 0
- Komplexität
- 1.150
Physikochemische Eigenschaften
- Siedepunkt
- 923.1 · 923.1±65.0 °C(Predicted)
- Dichte
- 1.69 · 1.69±0.1 g/cm3(Predicted)
- Aggregatzustand
- Solid
- pka
- 7.84 · 7.84±0.25(Predicted)
- Farbe
- Off-white to light yellow
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