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Adonifoline

CAT: 0013-GTR19183811-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19183811-02Size:5 mg
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Description
Adonifoline is a pyrrolizidine alkaloid known for its hepatotoxic properties. It is used in research to study chemical-induced liver injury, serving as a reference toxin in both in vitro hepatocyte assays and in vivo models of hepatotoxicity.
CAS Number
115712-88-4
Product Name Alternative
(+) -Adonifoline, Adonifoline
Purity
98.70% (May vary between batches)
Smiles
CC1OCC23CC1 (O) C (=O) O[C@@H]1CCN4CC=C (COC (=O) C2 (C) O3) [C@H]14
Molecular Formula
C18H23NO7
Molecular Weight
365.38
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Adonifoline

Adonifoline has been reported in Jacobaea adonidifolia with data available.

CAS Number115712-88-4
PubChem CID15736564
IUPAC Name(1R,20R)-4-hydroxy-5,10-dimethyl-2,6,9,12-tetraoxa-17-azapentacyclo[12.5.1.14,8.08,10.017,20]henicos-14-ene-3,11-dione
Molecular FormulaC18H23NO7
Molecular Weight365.4
XLogP-1
Topological Polar Surface Area97.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count0
Heavy Atom Count26
Formal Charge0
Complexity722
SMILES
CC1C2(CC3(CO1)C(O3)(C(=O)OCC4=CCN5[C@H]4[C@@H](CC5)OC2=O)C)O
InChI
InChI=1S/C18H23NO7/c1-10-18(22)8-17(9-24-10)16(2,26-17)14(20)23-7-11-3-5-19-6-4-12(13(11)19)25-15(18)21/h3,10,12-13,22H,4-9H2,1-2H3/t10?,12-,13-,16?,17?,18?/m1/s1
InChIKey
MYOFCWPLRKBPJD-AQYQBICXSA-N
Chemical Structure
2D Structure
2D structure of Adonifoline
CAS: 115712-88-4
CID: 15736564
Formula: C18H23NO7
MW: 365.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight365.4
XLogP3-1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count0
Exact Mass365.14745207
Monoisotopic Mass365.14745207
Topological Polar Surface Area97.8 Ų
Heavy Atom Count26
Formal Charge0
Complexity722
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
379504Adonifoline
HY-N1918(+) -Adonifoline

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