Basic information
- CAS
73815-19-7- Standard SMILES
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)ccc1O- InChIKey
YFTRUHDULQIREQ-JHAQKXAFSA-N- Molecular formula
- C28H32O17
- Average molar mass
- 640.5 g/mol
- Monoisotopic mass
- 640.16394955
Names & identifiers
- Preferred name
- Cassiglucin
- IUPAC
- 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Names & synonyms
Cassiglucin4H-1-Benzopyran-4-one, 3-((4-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-73815-19-7DTXSID20224241Isorhamnetin-3-O-beta-D-galactopyranosyl-O-beta-D-glucosideRefChem:333582DTXCID20146732Isorhamnetin 3-lactosideLMPK121105805,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 4-O-beta-D-galactopyranosyl-beta-D-glucopyranoside
Database identifiers
- CAS
73815-19-7- PubChem CID
- 5488587
- DTXSID
DTXSID20224241- Nikkaji
- J2.429.763B
Properties
Computed structural properties
- XLogP
- -1.5
- Topological polar surface area
- 275 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 8
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,060
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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