Alisiaquinol
Grundinformationen
- Standard-SMILES
C[C@@]12CCC[C@]3(C)c4cc5c(O)ccc(O)c5cc4C(=O)[C@](O)(OC1)[C@H]23- InChIKey
OBXVUUWPKYYYBL-NCYKPQTJSA-N- Summenformel
- C21H22O5
- Durchschnittliche Molmasse
- 354,4 g/mol
- Monoisotopische Masse
- 354,1467238
Überblick
Alisiaquinol is an organic heteropentacyclic compound comprising (2aS,5aR,8aR,8bS)-8a-hydroxy-2a,5a-dimethyldecahydro-8H-naphtho[1,8-bc]furan-8-one ortho-fused to C-6 and C-7 of naphthalene-1,4-diol. An antiplasmodial drug isolated from New Caledonian deep water sponge. It has a role as a metabolite and an antiplasmodial drug. It is a polyphenol, an organic heteropentacyclic compound, a cyclic ketone and a cyclic hemiketal. It is functionally related to a naphthalene-1,4-diol.
Namen und Bezeichner
- Bevorzugter Name
- Alisiaquinol
- IUPAC
- (1S,13R,16S,20S)-5,8,13-trihydroxy-1,16-dimethyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10-pentaen-12-one
Namen und Synonyme
AlisiaquinolCHEBI:65385(3aS,5aR,12bS,12cS)-5a,8,11-trihydroxy-3a,12b-dimethyl-1,2,3,3a,4,5a,12b,12c-octahydro-6H-tetrapheno[5,4-bc]furan-6-one(3aS,5aR,12bS,12cS)-5a,8,11-trihydroxy-3a,12b-dimethyl-1,2,3,3a,4,5a,12b,12c-octahydro-6H-tetrapheno(5,4-bc)furan-6-oneRefChem:110700CHEMBL512905Q27133830(1S,13R,16S,20S)-5,8,13-trihydroxy-1,16-dimethyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10-pentaen-12-one
Datenbank-Bezeichner
- ChEMBL
CHEMBL512905- ChEBI
CHEBI:65385- Nikkaji
- J2.629.324C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,7
- Polarare Oberfläche (TPSA)
- 87 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 26
- Formalladung
- 0
- Komplexität
- 636
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