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Hypaconitine

CAT: 0013-GTR19167848-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19167848-02Size:5 mg
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Description
Hypaconitine is a highly toxic diterpenoid alkaloid isolated from Aconitum plants. It exhibits notable anti-inflammatory properties, making it a compound of interest for researching rheumatism treatments. Its mechanisms are studied in both in vitro assays and in vivo models of inflammation.
CAS Number
6900-87-4
Product Name Alternative
CYP17, Hypaconitine, inhibit, Inhibitor, TNF Receptor, TNFR, Tumor Necrosis Factor Receptor
Field of Research
Cell Biology, Metabolism Research, Pharmacology & Drug Discovery, Signal Transduction
Purity
98.75% (May vary between batches)
Solubility
10% DMSO+40% PEG300+5% Tween 80+45% Saline:2 mg/mL (3.25 mM) ; DMSO:50 mg/mL (81.21 mM)
Smiles
COCC12CCC (OC) C34C5CC6 (O) C (OC (=O) c7ccccc7) C5C (OC (C) =O) (C (C (OC) C13) C4N (C) C2) C (O) C6OC
Molecular Formula
C33H45NO10
Molecular Weight
615.71
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Hypaconitine

Hypaconitine has been reported in Aconitum japonicum, Aconitum, and other organisms with data available.

CAS Number6900-87-4
PubChem CID91973803
IUPAC Name[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Molecular FormulaC33H45NO10
Molecular Weight615.7
XLogP0.9
Topological Polar Surface Area133
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count44
Formal Charge0
Complexity1160
SMILES
CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2[C@H]6N(C7)C)OC)COC)OC
InChI
InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22+,23+,24-,25-,26+,27-,28+,30+,31-,32+,33-/m1/s1
InChIKey
FIDOCHXHMJHKRW-FBYRGYIKSA-N
Chemical Structure
2D Structure
2D structure of Hypaconitine
CAS: 6900-87-4
CID: 91973803
Formula: C33H45NO10
MW: 615.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight615.7
XLogP30.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass615.30434663
Monoisotopic Mass615.30434663
Topological Polar Surface Area133 Ų
Heavy Atom Count44
Formal Charge0
Complexity1160
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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