Caribenol B
Grundinformationen
- Standard-SMILES
CC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)C3=C2[C@@]1(O)[C@](C)(O)C3=O- InChIKey
UZKZXPWGNRCNCM-NDNLJYSTSA-N- Summenformel
- C19H28O3
- Durchschnittliche Molmasse
- 304,4 g/mol
- Monoisotopische Masse
- 304,20384476
Überblick
Caribenol B is a cyclic terpene ketone that is 2a,3,4,5,5a,6,7,8-octahydroacenaphthylen-1(2H)-one substituted by hydroxy groups at positions 2 and 2a, methyl groups at positions 2, 5 and 8 and a 2-methylprop-1-en-1-yl group at position 3. It is isolated from the the West Indian gorgonian octocoral Pseudopterogorgia elisabethae and exhibits antitubercular and antimalarial activity. It has a role as a metabolite and an antimalarial. It is a tertiary alpha-hydroxy ketone, a diol, a tertiary alcohol, a cyclic terpene ketone, a carbotricyclic compound and an enone.
Namen und Bezeichner
- Bevorzugter Name
- Caribenol B
- IUPAC
- (2S,3S,3aR,5S,5aR,8S)-2,3a-dihydroxy-2,5,8-trimethyl-3-(2-methylprop-1-enyl)-4,5,5a,6,7,8-hexahydro-3H-acenaphthylen-1-one
Namen und Synonyme
Caribenol BCHEBI:65581(2S,2aR,3S,5S,5aR,8S)-2,2a-dihydroxy-2,5,8-trimethyl-3-(2-methylprop-1-en-1-yl)-2a,3,4,5,5a,6,7,8-octahydroacenaphthylen-1(2H)-oneRefChem:123721Q27134037(2S,3S,3aR,5S,5aR,8S)-2,3a-dihydroxy-2,5,8-trimethyl-3-(2-methylprop-1-enyl)-4,5,5a,6,7,8-hexahydro-3H-acenaphthylen-1-one
Datenbank-Bezeichner
- ChEBI
CHEBI:65581- Nikkaji
- J2.514.778B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,6
- Polarare Oberfläche (TPSA)
- 57,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 22
- Formalladung
- 0
- Komplexität
- 583
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