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Berberine ursodeoxycholate

CAT: 0804-HY-147246-06Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-147246-06Size:100 mg
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Description
Berberine ursodeoxycholate (HTD1801), an ionic salt of Berberine and Ursodeoxycholic acid, is an orally active and potent hypolipidemic agent. Berberine ursodeoxycholate shows significantly great reduction in liver fat content. Berberine ursodeoxycholate has a broad spectrum of metabolic activity. Berberine ursodeoxycholate can be used for the research of hyperlipidemia, non-alcoholic steatohepatitis (NASH) and diabetes[1][2].
CAS Number
1868138-66-2
Product Name Alternative
HTD1801; BUDCA
UNSPSC
12352005
Target
Biochemical Assay Reagents
Type
Reference compound
Related Pathways
Others
Applications
Metabolism-sugar/lipid metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/berberine-ursodeoxycholate.html
Purity
99.34
Solubility
DMSO : 5 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
COC1=C2C=[N+]3C(C4=CC(OCO5)=C5C=C4CC3)=CC2=CC=C1OC.C[C@@]67[C@](CC[C@]7([H])[C@H](C)CCC([O-])=O)([H])[C@@]8([H])[C@@](CC6)([H])[C@@]9([C@](C[C@@H](CC9)O)([H])C[C@@H]8O)C
Molecular Formula
C44H57NO8
Molecular Weight
727.93
References & Citations
[1]Harrison SA, et al. A phase 2, proof of concept, randomised controlled trial of berberine ursodeoxycholate in patients with presumed non-alcoholic steatohepatitis and type 2 diabetes. Nat Commun. 2021 Sep 17;12 (1) :5503.|[2]Di Bisceglie AM, et al. Pharmacokinetics and pharmacodynamics of HTD1801 (berberine ursodeoxycholate, BUDCA) in patients with hyperlipidemia. Lipids Health Dis. 2020 Nov 12;19 (1) :239.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Reference compound1
Clinical Information
Phase 3

Chemical Information

Berberine Ursodeoxycholate
CAS Number1868138-66-2
PubChem CID137552085
IUPAC Name(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
Molecular FormulaC44H57NO8
Molecular Weight727.9
Topological Polar Surface Area121
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count53
Formal Charge0
Complexity1090
SMILES
C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC
InChI
InChI=1S/C24H40O4.C20H18NO4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26;1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28);3-4,7-10H,5-6,11H2,1-2H3/q;+1/p-1/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-;/m1./s1
InChIKey
FHZVFXJRSFLYDY-FUXQPCDDSA-M
Chemical Structure
2D Structure
2D structure of Berberine Ursodeoxycholate
CAS: 1868138-66-2
CID: 137552085
Formula: C44H57NO8
MW: 727.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight727.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass727.40841778
Monoisotopic Mass727.40841778
Topological Polar Surface Area121 Ų
Heavy Atom Count53
Formal Charge0
Complexity1090
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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