Basic information
- CAS
63347-43-3- Standard SMILES
O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12- InChIKey
GWACEFYEIOPAJV-MIUGBVLSSA-N- Molecular formula
- C22H20O10
- Average molar mass
- 444.4 g/mol
- Monoisotopic mass
- 444.10564683
Overview
Rothindin is an acrovestone and an isoflavonoid.
Names & identifiers
- Preferred name
- Rothindin
- IUPAC
- 3-(1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
- English name
- Pseudobaptigenin-7-glucoside
- Molecular formula
- C22H20O10
- Molecular weight
- 444.39
Names & synonyms
Rothindin63347-43-37-beta-D-Glucosyloxy-psi-baptigenine3-(1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one4H-1-Benzopyran-4-one, 3-(1,3-benzodioxol-5-yl)-7-(beta-D-glucopyranosyloxy)-3-(1,3-benzodioxol-5-yl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-oneRefChem:179949Pseudobaptigenin 7-O-glucosideorb1695411CHEMBL4765046DTXSID50979479CHEBI:169282
Show more names
PSEUDOBAPTIGENIN-7-O-GLUCOSIDE4H-1-Benzopyran-4-one, 3-(1,3-benzodioxol-5-yl)-7-(β-D-glucopyranosyloxy)-
PSEUDOBAPTIGENIN-7-GLUCOSIDELMPK12050043AKOS040753817FR65326T343953-(2H-1,3-Benzodioxol-5-yl)-4-oxo-4H-1-benzopyran-7-yl hexopyranoside3-(2H-1,3-Benzodioxol-5-yl)-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside3-(1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
Database identifiers
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 144 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 4
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 728
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Isoflavonoids [PK1205]
Physicochemical properties
- Boiling point
- 724.8 · 724.8±60.0 °C(Predicted)
- Density
- 1.601 · 1.601±0.06 g/cm3(Predicted)
- pka
- 12.71 · 12.71±0.70(Predicted)
Chemistry & industry
Applications
DescriptionRothindin is a new isoflavone glucoside from Rothia indica Linn.
Suppliers1 total
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Additional notes
DefinitionChEBI: Rothindin is an isoflavonoid and an acrovestone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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