Bulleyaconitine A

CAT: 0931-T3021-01Size: 1 mL - 10 mM (in DMSO)Dry Ice: NoHazardous: No

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CAT#:0931-T3021-01Size:1 mL - 10 mM (in DMSO)

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CAS Number

107668-79-1

Target

Sodium Channel

Related Pathways

Membrane transporter/Ion channel

Purity

0.9976

Bioactivity

Bulleyaconitine A (Bulleyaconi cine A), an analgesic and antiinflammatory drug isolated from Aconitum plants, has several potential targets, such as voltage-gated Na+ channels.

Smiles

[H][C@@]12C[C@@]3(O)[C@H](C(=O)c4ccc(OC)cc4)[C@]1([H])[C@@](C[C@@H]3OC)(OC(C)=O)[C@]1([H])[C@H](OC)[C@@]3([H])[C@]22C1N(CC)C[C@]3(COC)CC[C@@H]2OC

Molecular Formula

C35H49NO9

Molecular Weight

627.76

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Bulleyaconitine A

isolated from Aconitum bulleyanum Diel; structure given in first source

CAS Number	107668-79-1
PubChem CID	139032942
IUPAC Name	[(1S,2R,3R,4R,5R,6S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
Molecular Formula	C35H49NO10
Molecular Weight	643.8
XLogP	2.2
Topological Polar Surface Area	122
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	12
Heavy Atom Count	46
Formal Charge	0
Complexity	1190

SMILES

CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC

InChI

InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3/t22-,23+,24+,25-,26+,27+,28-,29?,30-,32+,33-,34-,35+/m1/s1

InChIKey

GAZDXIGXYWVWQX-NWDFBOQYSA-N

Chemical Structure

2D Structure

CAS: 107668-79-1

CID: 139032942

Formula: C35H49NO10

MW: 643.8

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	643.8
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	12
Exact Mass	643.33564676
Monoisotopic Mass	643.33564676
Topological Polar Surface Area	122 Å²
Heavy Atom Count	46
Formal Charge	0
Complexity	1190
Isotope Atom Count	0
Defined Atom Stereocenter Count	12
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
RM-B120910-01	Bulleyaconitine A
HY-N0239R	Bulleyaconitine A (Standard)

Bulleyaconitine A

Chemical Information

Alternative Products

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