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Bruceine D

CAT: 0013-GTR19159873-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19159873-02Size:500 mg
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Description
Bruceine D from Brucea javanica, may have the potential to be used as a natural viricide, or a lead compound for new viricides. Bruceine D inhibits the growth of three pancreatic cancer cell lines, i.e., PANC-1, SW199 and CAPAN-1; induces cytotoxicity in Capan-2 cells via the induction of cellular apoptosis involving the mitochondrial pathway.
CAS Number
21499-66-1
Product Name Alternative
Bruceine D | Bruceine-D
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 100 mg/mL (243.65 mM)
Smiles
CC1=CC (=O) C (C2 (C1CC3C45C2C (C (C (C4 (C (C (=O) O3) O) O) (OC5) C) O) O) C) O
Molecular Formula
C20H26O9
Molecular Weight
410.41
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
(1R,2S,3R,3aR,3a1R,4R,6aR,7aS,11S,11aS) -1,2,3a,4,11-pentahydroxy-3,8,11a-trimethyl-1,2,3,3a,4,7,7a,11,11a,11b-decahydro-5H-3,3a1- (epoxymethano) dibenzo[de, g]chromene-5,10 (6aH) -dione

Chemical Information

Bruceine D

Bruceine D is a quassinoid that is 13,20-epoxypicras-3-ene substituted by hydroxy groups at positions 1, 11, 12, 14 and 15 and oxo groups at positions 2 and 16. Isolated from the ethanol extract of the stem of Brucea mollis, it exhibits cytotoxic activity. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a delta-lactone, a secondary alpha-hydroxy ketone, a pentol, an organic heteropentacyclic compound and a quassinoid. It derives from a hydride of a picrasane.

CAS Number21499-66-1
PubChem CID441788
IUPAC Name(1R,2R,3R,6R,8S,12S,13S,14R,15R,16S,17R)-2,3,12,15,16-pentahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
Molecular FormulaC20H26O9
Molecular Weight410.4
XLogP-2.4
Topological Polar Surface Area154
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count0
Heavy Atom Count29
Formal Charge0
Complexity855
SMILES
CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O
InChI
InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11+,12+,13+,14-,15-,17-,18+,19+,20+/m0/s1
InChIKey
JBDMZGKDLMGOFR-KQSRGDCESA-N
Chemical Structure
2D Structure
2D structure of Bruceine D
CAS: 21499-66-1
CID: 441788
Formula: C20H26O9
MW: 410.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight410.4
XLogP3-2.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count0
Exact Mass410.15768240
Monoisotopic Mass410.15768240
Topological Polar Surface Area154 Ų
Heavy Atom Count29
Formal Charge0
Complexity855
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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