Celangulin

CAT: 0931-T82753-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0931-T82753-01Size:5 mg

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CAS Number

116159-73-0

Bioactivity

Celangulin, an insecticidal component derived from Celastrus angulatus, functions by activating calcium channels on the plasma membrane, which leads to an increase in intracellular Ca2+ due to influx from the external environment. Additionally, Celangulin stimulates calcium channels in the endoplasmic reticulum (ER) [1].

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

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

CID 168679789

Celangulin has been reported in Celastrus angulatus with data available.

CAS Number	116159-73-0
PubChem CID	168679789
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 Formula	C32H40O14
Molecular Weight	648.6
XLogP	1.5
Topological Polar Surface Area	187
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	14
Heavy Atom Count	46
Formal Charge	0
Complexity	1260

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

CAS: 116159-73-0

CID: 168679789

Formula: C32H40O14

MW: 648.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	648.6
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	14
Exact Mass	648.24180595
Monoisotopic Mass	648.24180595
Topological Polar Surface Area	187 Å²
Heavy Atom Count	46
Formal Charge	0
Complexity	1260
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Related Products

Catalog	Name
T75542-01	Celangulatin C
T82754-01	Celangulatin D

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MBS5824403	Celangulin
MBS5824402	Celangulin XIX
GTR19280101-01	Celangulin II
GTR19279991-01	Celangulin III

Celangulin

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