Basic information
- CAS
79786-00-8- Standard SMILES
O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]12)c1cc(O)c(O)c(O)c1- InChIKey
SWRFKGRMQVLMKA-JIZJWZDPSA-N- Molecular formula
- C41H28O26
- Average molar mass
- 936.6 g/mol
- Monoisotopic mass
- 936.08688099
Overview
Casuarictin is a tannin.
Names & identifiers
- Preferred name
- Casuarictin
- IUPAC
- [(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 3,4,5-trihydroxybenzoate
- English name
- casuarictin
- Molecular formula
- C41H28O26
- Molecular weight
- 936.65
Names & synonyms
Casuarictin79786-00-8DTXSID401000730[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 3,4,5-trihydroxybenzoate((1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo(20.17.0.02,19.05,10.011,16.026,31.032,37)nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl) 3,4,5-trihydroxybenzoateRefChem:918123DTXCID701427690(1R)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxycyclopent-2-ene-1-carbonitrileSanguiin H 111(beta)-O-GalloylpedunculaginCHEMBL4469791(.beta.)-O-Galloylpedunculagin
Show more names
Galloyl pedunculagin3,4,5-Trihydroxybenzoyl 2-O,3-O:4-O,6-O-bis[(4,4',5,5',6,6'-hexahydroxybiphenyl-2,2'-diyl)biscarbonyl]-β-D-glucopyranoside(3,4,5-Trihydroxybenzoyl)2-O,3-O:4-O,6-O-bis[(4,4',5,5',6,6'-hexahydroxy-1,1'-biphenyl-2,2'-diyl)dicarbonyl]-β-D-glucopyranoside
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 444 Ų
- Hydrogen bond donors
- 15
- Hydrogen bond acceptors
- 26
- Rotatable bonds
- 3
- Heavy atoms
- 67
- Formal charge
- 0
- Complexity
- 1,860
Experimental & physicochemical properties
LogP-1.07
Physicochemical properties
- Boiling point
- 1662.7 · 1662.7±65.0 °C(Predicted)
- Density
- 2.23 · 2.23±0.1 g/cm3(Predicted)
- pka
- 7.54 · 7.54±0.40(Predicted)
- form
- Solid
- color
- Light brown to brown
- LogP
- 4.7 · 4.700 (est)
Chemistry & industry
Applications
UsesCasuarictin is a potent and competitive α-glucosidase inhibitor with an IC50 of 0.21 μg/mL. Casuarictin is a presenilin stabilization factor like protein (PSFL) protein inhibitor. Casuarictin can be used for Alzheimer's disease research[1].
Suppliers26 total
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Related reactions
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Compound notes
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