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Bruceine E

CAT: 0931-TN1128-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TN1128-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
21586-90-3
Target
Others
Related Pathways
Others
Purity
0.9988
Bioactivity
Bruceine E is isolated from B. javanica seeds with hypoglycemia effects. Bruceine E can be used for studies about acting as an insulin secretagogue.
Smiles
O[C@]12[C@@]34[C@@]([C@]5(C)[C@@](C[C@]3(OC(=O)[C@@H]1O)[H])(C(C)=C[C@H](O)[C@H]5O)[H])([C@@H](O)[C@H](O)[C@@]2(C)OC4)[H]
Molecular Formula
C20H28O9
Molecular Weight
412.43
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(1beta,2alpha,11beta,12alpha,15beta)-13,20-Epoxy-1,2,11,12,14,15-hexahydroxypicras-3-en-16-one

Bruceine E has been reported in Brucea javanica with data available.

CAS Number21586-90-3
PubChem CID5315510
IUPAC Name(1R,2R,3R,6R,8S,11S,12S,13S,14R,15R,16S,17R)-2,3,11,12,15,16-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one
Molecular FormulaC20H28O9
Molecular Weight412.4
XLogP-2.8
Topological Polar Surface Area157
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count0
Heavy Atom Count29
Formal Charge0
Complexity814
SMILES
CC1=C[C@@H]([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)O
InChI
InChI=1S/C20H28O9/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/h4,8-15,21-25,27H,5-6H2,1-3H3/t8-,9-,10+,11+,12+,13+,14-,15-,17-,18+,19+,20+/m0/s1
InChIKey
ZBXITHPYBBXZRG-QYUWQHSUSA-N
Chemical Structure
2D Structure
2D structure of (1beta,2alpha,11beta,12alpha,15beta)-13,20-Epoxy-1,2,11,12,14,15-hexahydroxypicras-3-en-16-one
CAS: 21586-90-3
CID: 5315510
Formula: C20H28O9
MW: 412.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.4
XLogP3-2.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count0
Exact Mass412.17333247
Monoisotopic Mass412.17333247
Topological Polar Surface Area157 Ų
Heavy Atom Count29
Formal Charge0
Complexity814
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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YMB03838-01Bruceine J
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