Thalassiolin A
Basic information
- CAS
207683-70-3- Standard SMILES
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OS(=O)(=O)O)cc(O)c12- InChIKey
RADMEXUHLCJBEW-QNDFHXLGSA-N- Molecular formula
- C21H20O14S
- Average molar mass
- 528.4 g/mol
- Monoisotopic mass
- 528.05737648
Overview
a marine-derived inhibitor of HIV cDNA integrase; structure in first source
Names & identifiers
- Preferred name
- Thalassiolin A
- IUPAC
- [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
Names & synonyms
Thalassiolin AM22A8A3SGT207683-70-3RefChem:932890((2S,3R,4S,5S,6R)-2-(2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl) sulfateCHEMBL3318022[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-chromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] hydrogen sulfateLuteorin 7-(2''-sulfatoglucoside)BDBM50050768LMPK12110722[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid
Show more names
2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-[(2-O-sulfo-beta-D-glucopyranosyl)oxy] -4H-1-benzopyran-4-one2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-[(2-O-sulfo-beta-D-glucopyranosyl)oxy]-4H-1-benzopyran-4-one4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2-O-sulfo-.beta.-D-glucopyranosyl)oxy]-4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2-O-sulfo-beta-D-glucopyranosyl)oxy]-
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 238 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 6
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 933
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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