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7β-Hydroxybufalin

CAT: 0804-HY-N6575Size: 1 EachDry Ice: NoHazardous: No
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Description
7β-Hydroxybufalin is a bufadienolide. 7β-Hydroxybufalin can be isolated from the venom of Bufo bufo gargarizans. 7β-Hydroxybufalin inhibits α-glucosidase and acetylcholinesterase[1].
CAS Number
20143-97-9
UNSPSC
12352005
Target
Cholinesterase (ChE) ; Glycosidase
Type
Natural Products
Related Pathways
Metabolic Enzyme/Protease; Neuronal Signaling
Applications
Metabolism-sugar/lipid metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/7β-hydroxybufalin.html
Solubility
10 mM in DMSO
Smiles
O[C@@]([C@@]12C)(CC[C@]1([H])C(C=C3)=COC3=O)[C@@]([C@H](C[C@]4([H])C[C@H]5O)O)([H])[C@@](CC2)([H])[C@]4(CC5)C
Molecular Formula
C24H34O5
Molecular Weight
402.52
References & Citations
Bufo Bufo gargarizans
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

7beta-Hydroxybufalin

7beta-Hydroxybufalin has been reported in Cunninghamella blakesleeana with data available.

CAS Number20143-97-9
PubChem CID67050381
IUPAC Name5-[(3S,5S,7S,8S,9S,10S,13R,14S,17R)-3,7,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Molecular FormulaC24H34O5
Molecular Weight402.5
XLogP2.6
Topological Polar Surface Area87
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count29
Formal Charge0
Complexity773
SMILES
C[C@]12CC[C@@H](C[C@H]1C[C@@H]([C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O
InChI
InChI=1S/C24H34O5/c1-22-8-5-16(25)11-15(22)12-19(26)21-18(22)6-9-23(2)17(7-10-24(21,23)28)14-3-4-20(27)29-13-14/h3-4,13,15-19,21,25-26,28H,5-12H2,1-2H3/t15-,16-,17+,18-,19-,21-,22-,23+,24-/m0/s1
InChIKey
IZQUQFWHNJERCJ-XKPFVIKISA-N
Chemical Structure
2D Structure
2D structure of 7beta-Hydroxybufalin
CAS: 20143-97-9
CID: 67050381
Formula: C24H34O5
MW: 402.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight402.5
XLogP32.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass402.24062418
Monoisotopic Mass402.24062418
Topological Polar Surface Area87 Ų
Heavy Atom Count29
Formal Charge0
Complexity773
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes