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Celangulin

CAT: 0013-GTR19218095Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19218095Size:5 mg
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Description
Celangulin is a bioactive insecticidal compound derived from Celastrus angulatus. It acts by activating calcium channels on both the plasma membrane and endoplasmic reticulum, inducing a rise in intracellular Ca2+. This mechanism makes it a valuable tool for research in insect physiology, neurobiology, and in vitro or in vivo studies of calcium signaling and pest control.
CAS Number
116159-73-0
Smiles
C (OC (C) =O) [C@@]12[C@]3 ([C@H] (OC (C) =O) [C@] (C (C) (C) O3) (C (OC (C) =O) [C@H]1OC (=O) C4=CC=CC=C4) [H]) [C@@] (C) (O) C[C@H] (OC (C) =O) [C@@H]2OC (C) =O
Molecular Formula
C32H40O14
Molecular Weight
648.65
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 168679789

Celangulin has been reported in Celastrus angulatus with data available.

CAS Number116159-73-0
PubChem CID168679789
IUPAC Name[(1S,2S,4S,5R,6S,7S,9R,12R)-4,5,8,12-tetraacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
Molecular FormulaC32H40O14
Molecular Weight648.6
XLogP1.5
Topological Polar Surface Area187
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count14
Heavy Atom Count46
Formal Charge0
Complexity1260
SMILES
CC(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@@]13[C@@H]([C@@H](C([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C
InChI
InChI=1S/C32H40O14/c1-16(33)40-15-31-25(43-19(4)36)22(41-17(2)34)14-30(8,39)32(31)26(44-20(5)37)23(29(6,7)46-32)24(42-18(3)35)27(31)45-28(38)21-12-10-9-11-13-21/h9-13,22-27,39H,14-15H2,1-8H3/t22-,23+,24?,25-,26+,27+,30-,31-,32-/m0/s1
InChIKey
SIEZSHWOPJNWFA-YRJKAWBZSA-N
Chemical Structure
2D Structure
2D structure of CID 168679789
CAS: 116159-73-0
CID: 168679789
Formula: C32H40O14
MW: 648.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight648.6
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count14
Exact Mass648.24180595
Monoisotopic Mass648.24180595
Topological Polar Surface Area187 Ų
Heavy Atom Count46
Formal Charge0
Complexity1260
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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