Withalongolide B
Grundinformationen
- CAS
1350448-43-9- Standard-SMILES
CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(CO)[C@H]4CC[C@]23C)C1- InChIKey
OZBFGYQTKGOIKC-NSYRIIBJSA-N- Summenformel
- C28H38O6
- Durchschnittliche Molmasse
- 470,6 g/mol
- Monoisotopische Masse
- 470,26683893
Überblick
Withalongolide B is a withanolide that is 27-deoxywithaferin A substituted by a hydroxy group at position 19. Isolated from Physalis longifolia, it exhibits antineoplastic activity. It has a role as an antineoplastic agent. It is an epoxy steroid, a primary alcohol, a delta-lactone, a secondary alcohol, an ergostanoid, an enone, a 4-hydroxy steroid and a withanolide. It is functionally related to a withaferin A.
Namen und Bezeichner
- Bevorzugter Name
- Withalongolide B
- IUPAC
- (1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-(hydroxymethyl)-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Namen und Synonyme
Withalongolide BCHEMBL1934452SCHEMBL11950398CHEBI:69107DTXSID201118014LMST011600541350448-43-9Q27137448(22R)-4beta,19-Dihydroxy-5beta,6beta-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione(4beta,5beta,6beta,22R)-4,19-dihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione5beta,6beta:22R,26-diepoxyergosta-27-acetoxy-4beta,19-dihydroxy-2,24-diene-1,26-dioneErgosta-2,24-dien-26-oic acid, 5,6-epoxy-4,19,22-trihydroxy-1-oxo-, I -lactone, (4I(2),5I(2),6I(2),22R)-
Datenbank-Bezeichner
- CAS
1350448-43-9- PubChem CID
- 56649344
- DTXSID
DTXSID201118014- ChEMBL
CHEMBL1934452- ChEBI
CHEBI:69107- Nikkaji
- J3.017.642A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,9
- Polarare Oberfläche (TPSA)
- 96,4 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 34
- Formalladung
- 0
- Komplexität
- 999
Experimentelle und physikochemische Eigenschaften
LipidsLipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Withanolides and derivatives [ST0116]
Zugehörige Reaktionen
0
Keine Reaktionsaufzeichnungen unter den aktuellen Filterkriterien.
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