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Celangulin

CAT: 0804-HY-N7875-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N7875-01Size:1 mg
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Description
Celangulin is an insecticidal component isolated from Celastrus angulatus. Celangulin activates the calcium channel on the plasma membrane with increasing the intracellular Ca2+ after influx from the external. Celangulin activates the calcium channel in the ER[1].
CAS Number
116159-73-0
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/celangulin.html
Solubility
10 mM in DMSO
Smiles
CC(OC[C@@]([C@@H]1OC(C2=CC=CC=C2)=O)([C@H]3OC(C)=O)[C@@](OC4(C)C)([C@@](O)(C[C@@H]3OC(C)=O)C)[C@@H]([C@@]4([H])[C@@H]1OC(C)=O)OC(C)=O)=O
Molecular Formula
C32H40O14
Molecular Weight
648.65
References & Citations
[1]Li Y, et al. Modulation of the Ca (2+) signaling pathway by celangulin I in the central neurons of Spodoptera exigua. Pestic Biochem Physiol. 2016 Feb;127:76-81.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

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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