Bruceine D

CAT: 0013-GTR19159873-07Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19159873-07Size:50 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 Number	21499-66-1
PubChem CID	441788
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 Formula	C20H26O9
Molecular Weight	410.4
XLogP	-2.4
Topological Polar Surface Area	154
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	0
Heavy Atom Count	29
Formal Charge	0
Complexity	855

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

CAS: 21499-66-1

CID: 441788

Formula: C20H26O9

MW: 410.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	410.4
XLogP3	-2.4
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	0
Exact Mass	410.15768240
Monoisotopic Mass	410.15768240
Topological Polar Surface Area	154 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	855
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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HY-N0841-01	Bruceine A
TBW00013	Bruceine D
YMB03838-01	Bruceine J
TN1128-01	Bruceine E
MBS5790676	Bruceine C
T5768-01	Bruceine B
TBZ0113	Bruceine H

Bruceine D

Chemical Information

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