Fruticoside A
Grundinformationen
- CAS
1289417-60-2- Standard-SMILES
C=C(CC[C@@H](CO)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)C- InChIKey
OJCFPYLTKWNLCE-CBUQHMQYSA-N- Summenformel
- C29H48O3
- Durchschnittliche Molmasse
- 444,7 g/mol
- Monoisotopische Masse
- 444,36034539
Überblick
Fruticoside A is a 3beta-hydroxy steroid that is 4-methylergosta-7,24(28)-dien-3-ol substituted by additional hydroxy groups at positions 2 and 21 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa and exhibits cytotoxic activity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a triol, a 21-hydroxy steroid and a 3beta-hydroxy steroid.
Namen und Bezeichner
- Bevorzugter Name
- Fruticoside A
- IUPAC
- (2R,3R,4S,5S,9R,10S,13R,14R,17R)-17-[(2R)-1-hydroxy-6-methyl-5-methylideneheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
Namen und Synonyme
Fruticoside ACHEMBL1782590CHEBI:67584DTXSID6011796081289417-60-2Q271360524alpha-methyl-2alpha,3beta,21-trihydroxy-5alpha-ergost-7,24(28)-diene4alpha-Methyl-5alpha-ergosta-7,24(28)-diene-2alpha,3beta,21-triol(2alpha,3beta,4alpha,5alpha)-4-methylergosta-7,24(28)-diene-2,3,21-triolErgosta-7,24(28)-diene-2,3,21-triol, 4-methyl-, (2I+/-,3I(2),4I+/-,5I+/-)-
Datenbank-Bezeichner
- CAS
1289417-60-2- PubChem CID
- 53355688
- DTXSID
DTXSID601179608- ChEMBL
CHEMBL1782590- ChEBI
CHEBI:67584
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 6,4
- Polarare Oberfläche (TPSA)
- 60,7 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 32
- Formalladung
- 0
- Komplexität
- 741
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