Benzoylaconitine

CAT: 0957-S0944Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0957-S0944Size:5 mg

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Description

Benzoylaconine (Isaconitine, Pikraconitin) is an alkaloid derived from the Chinese traditional medicine Radix Aconiti Lateralis Preparata (Fuzi) . Benzoylaconitine inhibits production of IL-6 and IL-8 via MAPK, Akt, NF-κB signaling in IL-1β-induced human synovial cells.

CAS Number

466-24-0

Synonyms

Isaconitine, Pikraconitin

Target

Others

Activity

Others

Molecular Formula

C32H45NO10

Storage Conditions

3 years -20°C powder

Chemical Information

Benzoylaconine

Benzoylaconitine has been reported in Aconitum carmichaelii with data available.

CAS Number	466-24-0
PubChem CID	60155417
IUPAC Name	[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Molecular Formula	C32H45NO10
Molecular Weight	603.7
XLogP	-0.3
Topological Polar Surface Area	147
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	9
Heavy Atom Count	43
Formal Charge	0
Complexity	1100

SMILES

CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC

InChI

InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17-,18-,19+,20-,21+,22+,23-,24-,25+,26-,27+,29+,30-,31+,32-/m1/s1

InChIKey

DHJXZSFKLJCHLH-BMTFSNIDSA-N

Chemical Structure

2D Structure

CAS: 466-24-0

CID: 60155417

Formula: C32H45NO10

MW: 603.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	603.7
XLogP3	-0.3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	9
Exact Mass	603.30434663
Monoisotopic Mass	603.30434663
Topological Polar Surface Area	147 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	1100
Isotope Atom Count	0
Defined Atom Stereocenter Count	15
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
N1936-20	Benzoylaconitine
A14593-10	Benzoylaconitine 10mg
A14593-1	Benzoylaconitine 1mg
A14593-100	Benzoylaconitine 100mg
A14593-5	Benzoylaconitine 5mg
A14593-50	Benzoylaconitine 50mg
A14593-25	Benzoylaconitine 25mg
A14593-10mM-D	Benzoylaconitine 10mM * 1mL in DMSO

Benzoylaconitine

Chemical Information

Alternative Products

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