(16alpha,20R,24S)-2,16,20,25-tetrahydroxy-24-methoxycucurbita-1,5-diene-3,11,22-trione 2-O-beta-D-glucopyranoside
Grundinformationen
- CAS
1345690-58-5- Standard-SMILES
CO[C@@H](CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C)C(C)(C)O- InChIKey
VFYMEDSYUASGPF-WLPFVFARSA-N- Summenformel
- C37H56O13
- Durchschnittliche Molmasse
- 708,8 g/mol
- Monoisotopische Masse
- 708,37209184
Überblick
(16alpha,20R,24S)-2,16,20,25-tetrahydroxy-24-methoxycucurbita-1,5-diene-3,11,22-trione 2-O-beta-D-glucopyranoside is a triterpenoid saponin that is cucurbita-1,5-diene substituted by hydroxy groups at positions 16, 20 and 25, a methoxy group at position 24, oxo groups at positions 3, 11 and 22 and a beta-D-glucopyranosyloxy residue at position 2. It has been isolated from the roots of Machilus yaoshansis. It has a role as a plant metabolite. It is a tertiary alpha-hydroxy ketone, a cucurbitacin, a beta-D-glucoside, a triterpenoid saponin and a monosaccharide derivative.
Namen und Bezeichner
- Bevorzugter Name
- (16alpha,20R,24S)-2,16,20,25-tetrahydroxy-24-methoxycucurbita-1,5-diene-3,11,22-trione 2-O-beta-D-glucopyranoside
- IUPAC
- (8S,9R,10R,13R,14S,16R,17R)-17-[(2R,5S)-2,6-dihydroxy-5-methoxy-6-methyl-3-oxoheptan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
Namen und Synonyme
(16alpha,20R,24S)-2,16,20,25-tetrahydroxy-24-methoxycucurbita-1,5-diene-3,11,22-trione 2-O-beta-D-glucopyranosideCHEMBL1923784SCHEMBL29517190CHEBI:68911DTXSID4011038571345690-58-5Q27137266(4R,9beta,16alpha,24S)-16,20,25-trihydroxy-24-methoxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5-dien-2-yl beta-D-glucopyranoside19-Norlanosta-1,5-diene-3,11,22-trione, 2-(I(2)-D-glucopyranosyloxy)-16,20,25-trihydroxy-24-methoxy-9-methyl-, (9I(2),10I+/-,16I+/-,24S)-
Datenbank-Bezeichner
- CAS
1345690-58-5- PubChem CID
- 56833752
- DTXSID
DTXSID401103857- ChEMBL
CHEMBL1923784- ChEBI
CHEBI:68911- Nikkaji
- J3.008.051C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,5
- Polarare Oberfläche (TPSA)
- 221 Ų
- H-Brücken-Donoren
- 7
- H-Brücken-Akzeptoren
- 13
- Frei drehbare Bindungen
- 9
- Schwere Atome
- 50
- Formalladung
- 0
- Komplexität
- 1.470
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