Basic information
- CAS
76-78-8- Standard SMILES
COC1=CC(C)C2CC3OC(=O)CC4C(C)=C(OC)C(=O)C(C2(C)C1=O)C34C- InChIKey
IOSXSVZRTUWBHC-UHFFFAOYSA-N- Molecular formula
- C22H28O6
- Average molar mass
- 388.5 g/mol
- Monoisotopic mass
- 388.18858861
Names & identifiers
- Preferred name
- 2,12-Dimethoxypicrasa-2,12-diene-1,11,16-trione
- IUPAC
- 4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione
- English name
- QUASSIN
- Molecular formula
- C22H28O6
- Molecular weight
- 388.45
Names & synonyms
DTXSID30861626RefChem:1058811DTXCID408105242,12-Dimethoxypicrasa-2,12-diene-1,11,16-trioneNigakilactone DMLS0026079644,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trioneNSC36342quassin [M+H]+IOSXSVZRTUWBHC-UHFFFAOYSA-NMFCD00273126SMR001526722
Show more names
BalsamQUASSINNsc 36342Quassin-RMAlloquassin4-epiquassinQuassin (>QUASSINPOWDERQuassin (~90%)Quassin (>95%)
DB-0561312,12-Dimethoxypicrasa-2,12-diene-1,11,16-trione #(3AS,6aR,7aS,8S,11aS,11bS,11cS)-1,3a,4,5,6a,7,7a,8,11,11a,11b,11c-dodecahydro-2,10-dimethoxy-3,8,11a,11c-tetramethyldibenzo(de,g)chromene-1,5,11-trione;Picrasa-2,12-diene-1,11,16-trione, 2,12-dimethoxy-96646-68-3
Database identifiers
- CAS
76-78-8、96646-68-3
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 78.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 838
Experimental & physicochemical properties
Melting Point221 - 222 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 222 ° · 222°
- alpha
- 20 · D20 +34.5° (c = 5.09 in CHCl3)
- Boiling point
- 586.3 · 586.3±50.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer, Under inert atmosphere
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- color
- White to Off-White
- optical activity
- 34.52 · +34.520 (c 5.09, CHCl3)
- Major Application
- food and beverages
- Cosmetics Ingredients Functions
- DENATURANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H332-H319-H312
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Applications
UsesQuassin is a naturally occurring extract from quassia trees and is used in traditional chinese medicine for its antiulcerogenic properties. Quassin have also been used as an additive in soft drinks.
Upstream & downstream products
Upstream raw materials
Suppliers74 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
广东恒添生物科技有限公司15603008518 · [email protected]
Hebei baicao biology science and technology co., ltd+86-19131911055 17824879454 · [email protected]
江苏永健医药科技有限公司17701422015 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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