QUASSIN

CAS No.: 76-78-8

Molecular Weight：388.46

Modify Date.: 2022-11-29 02:56

Introduction:

Quassin (Nigakilactone D) is a bioactive triterpenoid from stem bark extract of Quassia amara. Quassin inhibits P. falciparum with an IC50 of 0.15 μM. Quassin possesses reversible antifertility, anti-estrogenic and anti-plasmodial activity[1][2].

Solid

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1. Names and Identifiers

: 1.1 Name; QUASSIN; 1.2 Synonyms; (+)-Quassin (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 (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 11,16-trione,2,12-dimethoxy-picrasa-12-diene-1 2,12-Dimethoxypicrasa-2,12-diene-1,11,16-trione Einecs 200-985-9 Nigakilactone D NSC 36342 Phenanthro[10,1-bc]pyran, picrasa-2,12-diene-1,11,16-trione deriv. Phenanthro[10,1-bc]pyran-1,5,11(4H)-trione, 3aβ,6aβ,7,7aα,8,11a,11bα,11c-octahydro-2,10-dimethoxy-3,8α,11aβ,11cβ-tetramethyl- Picrasa-2,12-diene-1,11,16-trione, 2,12-dimethoxy- QUASSIN Quassine QUASSINPOWDER; View all

1.3 CAS No.: 76-78-8

1.4 CID: 65571

1.5 EINECS(EC#): 200-985-9

1.6 Molecular Formula: C22H28O6 (isomer)

1.7 Inchi: InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1

1.8 InChIkey: IOSXSVZRTUWBHC-LBTVDEKVSA-N

1.9 Canonical Smiles: CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(=O)O3)C)OC)C)C)OC

1.10 Isomers Smiles: C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(=O)O3)C)OC)C)C)OC

2. Properties

2.1 Density: 1.23

2.1 Melting point: 200 - 222oC

2.1 Boiling point: 586.3 °C at 760 mmHg

2.1 Refractive index: 1.552

2.1 Flash Point: 255.4 °C

2.1 Precise Quality: 388.18900

2.1 PSA: 78.90000

2.1 logP: 2.81900

2.1 Appearance: Solid

2.2 Color/Form: Powder

2.3 Water Solubility: 566.3 mg/L @ 25 °C (est)

3. Use and Manufacturing

3.1 GHS Classification: Signal: Warning
GHS Hazard Statements
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P322, P330, P337+P313, P363, and P501

4. Safety and Handling

4.1 Hazard Declaration: H302

4.1 Caution Statement: P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P322, P330, P337+P313, P363, P501

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H312 Harmful in contact with skin H319 Causes serious eye irritation H332 Harmful if inhaled
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. Other Information

6.0 Mesh Entry Terms: quassin

6.1 Manufacturing Info: Picrasa-2,12-diene-1,11,16-trione, 2,12-dimethoxy-: INACTIVE

6.2 Use Classification: Cosmetics -> Denaturant

7. Computational chemical data

Molecular Weight: 388.46g/mol
Molecular Formula: C₂₂H₂₈O₆
Compound Is Canonicalized: True
XLogP3-AA: 2.4
Exact Mass: 388.18858861
Monoisotopic Mass: 388.18858861
Complexity: 838
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 78.9
Heavy Atom Count: 28
Defined Atom Stereocenter Count: 7
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0QIEAAAAAAACQAAAAGgAAAAAADxSggAICCAAABACIAqDSCAIACAAgIAAACAFAAEgAABIAAAQCAAAEgAAIAYOL7PzPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

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