Berberine ursodeoxycholate

CAT: 0804-HY-147246-03Size: 10 mM - 1 mLDry Ice: NoHazardous: No

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CAT#:0804-HY-147246-03Size:10 mM - 1 mL

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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 Number	1868138-66-2
PubChem CID	137552085
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 Formula	C44H57NO8
Molecular Weight	727.9
Topological Polar Surface Area	121
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Heavy Atom Count	53
Formal Charge	0
Complexity	1090

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

CAS: 1868138-66-2

CID: 137552085

Formula: C44H57NO8

MW: 727.9

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	727.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	727.40841778
Monoisotopic Mass	727.40841778
Topological Polar Surface Area	121 Å²
Heavy Atom Count	53
Formal Charge	0
Complexity	1090
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

Related Products

Catalog	Name
HY-N0716	Berberine
HY-N0716A-01	Berberine (hemisulfate)
HY-N0716B-01	Berberine (sulfate)
HY-18258-01	Berberine (chloride)
HY-18258S	Berberine-d6 (chloride)
HY-17577-01	Berberine (chloride hydrate)
HY-N0716BR-01	Berberine (sulfate) (Standard)
HY-18258R-01	Berberine (chloride) (Standard)
HY-N0716AR-01	Berberine (hemisulfate) (Standard)
HY-N6957-01	8-Keto-berberine

Alternative Products

Catalog	Name
T67974-01	Berberine ursodeoxycholate
TRC-S080833-25G	Sodium Ursodeoxycholate
CAA89895-01	Sodium ursodeoxycholate hydrate
561060	Ursodeoxycholate sodium
449728-01	Ethyl Ursodeoxycholate
217216	Berberine Chloride (Berberine)
217215	Berberine Chloride (Berberine) discontinued
SM4136-100mg	Berberine

Berberine ursodeoxycholate

Chemical Information

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