Yadanziolide T
Grundinformationen
- CAS
1346764-96-2- Standard-SMILES
CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@H](CO)[C@@H]4[C@@H](O)C(=O)O[C@H](C[C@@H]12)[C@@]43C- InChIKey
AFJYIZMCHVBLPP-YREBFMARSA-N- Summenformel
- C20H28O8
- Durchschnittliche Molmasse
- 396,4 g/mol
- Monoisotopische Masse
- 396,17841785
Überblick
Yadanziolide T is a quassinoid that is picras-3-ene substituted by hydroxy groups at positions 1, 11, 12, 15 and 21 and oxo groups at positions 2 and 16. Isolated from the ethanol extract of the stem of Brucea mollis, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a delta-lactone, a secondary alpha-hydroxy ketone, a pentol, an organic heterotetracyclic compound, an enone and a quassinoid. It derives from a hydride of a picrasane.
Namen und Bezeichner
- Bevorzugter Name
- Yadanziolide T
- IUPAC
- (1R,2S,3S,7S,9R,12R,13S,14S,15R,16R,17S)-3,12,15,16-tetrahydroxy-14-(hydroxymethyl)-2,6,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione
Namen und Synonyme
Yadanziolide TCHEMBL1923102CHEBI:68928DTXSID1010986771346764-96-2Q27137283rel-(1beta,11beta,12alpha,15beta)-1,11,12,15,21-pentahydroxypicras-3-ene-2,16-dione(1R,2R,3S,3aS,4R,6aR,7aS,11S,11aS,11bR,11cS)-1,2,3,3a,4,6a,7,7a,11,11a,11b,11c-Dodecahydro-1,2,4,11-tetrahydroxy-3-(hydroxymethyl)-8,11a,11c-trimethylphenanthro[10,1-bc]pyran-5,10-dione
Datenbank-Bezeichner
- CAS
1346764-96-2- PubChem CID
- 56833962
- DTXSID
DTXSID101098677- ChEMBL
CHEMBL1923102- ChEBI
CHEBI:68928- Nikkaji
- J3.008.658I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,6
- Polarare Oberfläche (TPSA)
- 145 Ų
- H-Brücken-Donoren
- 5
- H-Brücken-Akzeptoren
- 8
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 28
- Formalladung
- 0
- Komplexität
- 748
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