(16alpha,20R,24R)-24N,25-carbamoyloxy-2,16,20-trihydroxycucurbita-1,5-diene-3,11,22-trione 2-O-beta-D-glucopyranoside
Grundinformationen
- CAS
1345690-57-4- Standard-SMILES
CC1(C)C(=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C[C@@H]2C1=CC[C@@H]1[C@@]2(C)C(=O)C[C@]2(C)[C@@H]([C@@](C)(O)C(=O)C[C@H]3NC(=O)OC3(C)C)[C@H](O)C[C@@]12C- InChIKey
LSGLQIRVQKVXDL-QZWHHHJSSA-N- Summenformel
- C37H53NO13
- Durchschnittliche Molmasse
- 719,8 g/mol
- Monoisotopische Masse
- 719,35169075
Überblick
(16alpha,20R,24R)-24N,25-carbamoyloxy-2,16,20-trihydroxycucurbita-1,5-diene-3,11,22-trione 2-O-beta-D-glucopyranoside is a triterpenoid saponin of the class of cucurbitane glycosides isolated from the roots of Machilus yaoshansis. It has been shown to exhibit inhibitory activity against protein tyrosine phosphatase. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor and a plant metabolite. It is a tertiary alpha-hydroxy ketone, a beta-D-glucoside, a tetracyclic triterpenoid, a member of 1,3-oxazoles, a triterpenoid saponin and a monosaccharide derivative.
Namen und Bezeichner
- Bevorzugter Name
- (16alpha,20R,24R)-24N,25-carbamoyloxy-2,16,20-trihydroxycucurbita-1,5-diene-3,11,22-trione 2-O-beta-D-glucopyranoside
- IUPAC
- (8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-4-[(4R)-5,5-dimethyl-2-oxo-1,3-oxazolidin-4-yl]-2-hydroxy-3-oxobutan-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
CHEMBL1923783CHEBI:68910DTXSID601099399BDBM50358968(16alpha,20R,24R)-24N,25-carbamoyloxy-2,16,20-trihydroxycucurbita-1,5-diene-3,11,22-trione 2-O-beta-D-glucopyranoside1345690-57-4Q2713726519,24-Dinorchola-1,5-diene-3,11,22-trione, 23-[(4R)-5,5-dimethyl-2-oxo-4-oxazolidinyl]-2-(I(2)-D-glucopyranosyloxy)-16,20-dihydroxy-4,4,9,14-tetramethyl-, (9I(2),10I+/-,16I+/-)-
Datenbank-Bezeichner
- CAS
1345690-57-4- PubChem CID
- 56655722
- DTXSID
DTXSID601099399- ChEMBL
CHEMBL1923783- ChEBI
CHEBI:68910- Nikkaji
- J3.008.049A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,8
- Polarare Oberfläche (TPSA)
- 229 Ų
- H-Brücken-Donoren
- 7
- H-Brücken-Akzeptoren
- 13
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 51
- Formalladung
- 0
- Komplexität
- 1.590
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