Tubocapsanolide F
Grundinformationen
- Standard-SMILES
CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1- InChIKey
FBVUDUMNPFUQRB-PCLPIYRRSA-N- Summenformel
- C28H38O6
- Durchschnittliche Molmasse
- 470,6 g/mol
- Monoisotopische Masse
- 470,26683894
Überblick
Tubocapsanolide F is a withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 17 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is an epoxy steroid, a delta-lactone, a tertiary alcohol, a 17alpha-hydroxy steroid, a secondary alcohol, an ergostanoid, an enone, a 4-hydroxy steroid and a withanolide.
Namen und Bezeichner
- Bevorzugter Name
- Tubocapsanolide F
- IUPAC
- (1S,2R,6S,7R,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Namen und Synonyme
Tubocapsanolide FCHEBI:6632817-hydroxy-27-deoxywithaferin A(4beta,5beta,6beta,22R)-4,17-Dihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione(1S,2R,6S,7R,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one(1S,2R,6S,7R,9R,11S,12S,15S,16S)-15-((1R)-1-((2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-6,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo(9.7.0.02,7.07,9.012,16)octadec-4-en-3-oneRefChem:1924545b,6b-Epoxy-4b,17a-dihydroxy-1-oxo-witha-2,24-dienolide937803-37-75beta,6beta-epoxy-4beta,17alpha-dihydroxy-1-oxo-witha-2,24-dienolideLMST01160088Q27134876
Datenbank-Bezeichner
- ChEBI
CHEBI:66328- Nikkaji
- J2.473.672E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,9
- Polarare Oberfläche (TPSA)
- 96,4 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 34
- Formalladung
- 0
- Komplexität
- 1.030
Experimentelle und physikochemische Eigenschaften
LipidsLipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Withanolides and derivatives [ST0116]
Zugehörige Reaktionen
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Keine Reaktionsaufzeichnungen unter den aktuellen Filterkriterien.
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