(16alpha,20S,22S,23S)-16,23:22,25-diepoxy-2,22,23-trihydroxycucurbita-1,5-diene-3,11-dione 2-O-beta-D-glucopyranoside
Grundinformationen
- CAS
1345690-54-1- Standard-SMILES
C[C@H]1[C@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O[C@@]2(O)CC(C)(C)O[C@@]12O- InChIKey
ACPPAFATSKFQFS-YTBYLDSSSA-N- Summenformel
- C36H52O12
- Durchschnittliche Molmasse
- 676,8 g/mol
- Monoisotopische Masse
- 676,34587709
Überblick
(16alpha,20S,22S,23S)-16,23:22,25-diepoxy-2,22,23-trihydroxycucurbita-1,5-diene-3,11-dione 2-O-beta-D-glucopyranoside is a triterpenoid saponin of the class of cucurbitane glycosides isolated from the roots of Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a triterpenoid saponin, a monosaccharide derivative and a hexacyclic triterpenoid.
Namen und Bezeichner
- Bevorzugter Name
- (16alpha,20S,22S,23S)-16,23:22,25-diepoxy-2,22,23-trihydroxycucurbita-1,5-diene-3,11-dione 2-O-beta-D-glucopyranoside
- IUPAC
- (1S,2S,10R,11R,14R,15R,16S,17S,21S,23R)-17,21-dihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione
Namen und Synonyme
(16alpha,20S,22S,23S)-16,23:22,25-diepoxy-2,22,23-trihydroxycucurbita-1,5-diene-3,11-dione 2-O-beta-D-glucopyranosideCHEMBL1923780CHEBI:68907DTXSID2011001901345690-54-1Q27137262(4aR,4bR,6aR,6bR,7S,7aS,10aS,11aR,12aS,12bS)-7a,10a-dihydroxy-1,1,4b,6a,7,9,9,12a-octamethyl-2,5-dioxo-1,2,4a,4b,5,6,6a,6b,7,7a,9,10,10a,11a,12,12a,12b,13-octadecahydrofuro[3,2-b]naphtho[2',1':4,5]indeno[1,2-e]pyran-3-yl beta-D-glucopyranoside19-Norlanosta-1,5-diene-3,11,22,23-tetrone, 2-(I(2)-D-glucopyranosyloxy)-16,25-dihydroxy-9-methyl-, cyclic 22,25:23,16-dihemiacetal, (9I(2),10I+/-,16I+/-,22S,23S)-
Datenbank-Bezeichner
- CAS
1345690-54-1- PubChem CID
- 56833654
- DTXSID
DTXSID201100190- ChEMBL
CHEMBL1923780- ChEBI
CHEBI:68907- Nikkaji
- J3.008.048C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,2
- Polarare Oberfläche (TPSA)
- 192 Ų
- H-Brücken-Donoren
- 6
- H-Brücken-Akzeptoren
- 12
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 48
- Formalladung
- 0
- Komplexität
- 1.490
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