Withalongolide E
Grundinformationen
- CAS
1350448-46-2- Standard-SMILES
CO[C@H]1CC(=O)[C@]2(C)[C@@H]3[C@@H](C[C@H]4O[C@]42[C@H]1O)[C@@H]1CC[C@H]([C@H](C)[C@H]2CC(C)=C(CO)C(=O)O2)[C@@]1(C)C[C@@H]3O- InChIKey
JQCUJCHQCVDHTF-OAWRJLTLSA-N- Summenformel
- C29H42O8
- Durchschnittliche Molmasse
- 518,6 g/mol
- Monoisotopische Masse
- 518,28796829
Überblick
Withalongolide E is a withanolide that is 5,6:22,26-diepoxyergost-24-ene substituted by hydroxy groups at positions 4, 11 and 27, a methoxy group at position 3 and oxo groups at positions 1 and 26. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is an epoxy steroid, a primary alcohol, a delta-lactone, an 11beta-hydroxy steroid, a secondary alcohol, a 27-hydroxy steroid, an ergostanoid, a 4-hydroxy steroid and a withanolide.
Namen und Bezeichner
- Bevorzugter Name
- Withalongolide E
- IUPAC
- (1S,2R,5S,6S,7R,9R,11S,12S,15R,16S,18S)-6,18-dihydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
Namen und Synonyme
Withalongolide ECHEMBL1934457SCHEMBL11961909CHEBI:69110DTXSID301107925LMST011600711350448-46-2Q27137451(3beta,4beta,5beta,6beta,11beta,22R)-4,11,27-trihydroxy-3-methoxy-5,6:22,26-diepoxyergost-24-ene-1,26-dione5beta,6beta:22R,26-diepoxyergosta-3betamethoyxy-4beta,11beta,27-trihydroxy-24-ene-1,26-dione
Datenbank-Bezeichner
- CAS
1350448-46-2- PubChem CID
- 56926116
- DTXSID
DTXSID301107925- ChEMBL
CHEMBL1934457- ChEBI
CHEBI:69110- Nikkaji
- J3.017.645F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2
- Polarare Oberfläche (TPSA)
- 126 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 8
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 37
- Formalladung
- 0
- Komplexität
- 1.040
Experimentelle und physikochemische Eigenschaften
LipidsLipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Withanolides and derivatives [ST0116]
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