Simalikalactone D

Simalikalactone D
Compound Structure:
Synonyms: Simalikalactone D; CHEBI:66486 ;NSC-266494; (+)-simalikalactone; CHEMBL480882
Compound ID: NMPC-1486
PubChem ID:

15161842
Molecular Formula: C25H34O9
Canonical SMILES: CCC(C)C(=O)OC1C2C3(C(C(C4C2(CO3)C(CC5C4(C(C(=O)C=C5C)O)C)OC1=O)O)O)C
InChIKey: OKIKYYZNNZCZRX-ZPUVFWQWSA-N
About the compound:

Simalikalactone D is a quassinoid isolated from Quassiaamara and Quassiaafricana. It has been shown to exhibit antimalarial, cytotoxic and antiviral activities. It has a role as a metabolite, an antineoplastic agent, an antiviral agent and an antimalarial. It is a quassinoid, an organic heteropentacyclic compound, a delta-lactone, a cyclic ether, an enone, a secondary alcohol, a triol and a secondary alpha-hydroxy ketone. Simalikalactone D is a quassinoid phytochemical isolated from Simabamultiflora, Quassiaafricana and other plant species with potential antineoplastic activity. This agent also has antimalarial and antiviral properties. 
Properties:

Chemical and Physical Properties

Computed Properties

Property Name

Property Value

Molecular Weight

478.5 g/mol

XLogP3-AA

0.6

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

9

Rotatable Bond Count

4

Exact Mass

478.22028266 g/mol

Monoisotopic Mass

478.22028266 g/mol

Topological Polar Surface Area

140Ų

Heavy Atom Count

34

Formal Charge

0

Complexity

975

Isotope Atom Count

0

Defined Atom Stereocenter Count

12

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source:PubChem
Source Species: Quassia africana
Download SDF