Basic information
- CAS
76-78-8- Standard SMILES
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C- InChIKey
IOSXSVZRTUWBHC-LBTVDEKVSA-N- Molecular formula
- C22H28O6
- Average molar mass
- 388.5 g/mol
- Monoisotopic mass
- 388.18858861
Overview
Quassin is a triterpenoid.
Names & identifiers
- Preferred name
- (+)-Quassin
- IUPAC
- (1S,2S,6S,7S,9R,13R,17S)-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
quassin76-78-8(+)-QuassinQP1YAK6QGKDTXSID30878613Picrasa-2,12-diene-1,11,16-trione, 2,12-dimethoxy-NSC-36342(1S,2S,6S,7S,9R,13R,17S)-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(1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo(7.7.1.02,7.013,17)heptadeca-4,14-diene-3,11,16-trioneRefChem:178048DTXCID701016657200-985-9
Show more names
BalsamNsc 36342Quassin-RMAlloquassin4-epiquassinQuassin (>QUASSINPOWDER
QuassineNigakilactone DAnti-infectionQuassin (~90%)Quassins(AS)Quassin (Standard)Quassin (>95%)dimethoxy(tetramethyl)[?]trione
Database identifiers
- CAS
76-78-8
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
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C30 isoprenoids (triterpenes) [PR0106]
Cosmetics
Cosmetic ingredients (Quassin) -> CIR (Cosmetic Ingredient Review)
Denaturant
Collision Cross Section192.88 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
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
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 78.6% (11 of 14) of all reports.
Warning
H302 (21.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 14 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Picrasa-2,12-diene-1,11,16-trione, 2,12-dimethoxy-
Picrasa-2,12-diene-1,11,16-trione, 2,12-dimethoxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAcute Tox. 4 (21.4%)
Toxicology
Toxicity Summary
The CIR Expert Panel concluded ... that the available data are insufficient to support the safety of Quassin... as denaturants.
Ingredients for which the data are insufficient and their use in cosmetics is not supported
Safety data
- wgk
- WGK 3
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
Chemistry & industry
Uses & manufacturing
UsesCIR ingredient: Quassin
Use ClassificationCosmetics -> Denaturant
General Manufacturing InformationPicrasa-2,12-diene-1,11,16-trione, 2,12-dimethoxy-: INACTIVE
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
Suppliers75 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]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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