Berbamine (dihydrochloride)

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CAS Number

6078-17-7

Type

Natural Products

Related Pathways

Apoptosis;Autophagy;NF-κB

Applications

Cancer-programmed cell death

Field of Research

Cancer

Assay Protocol

https://www.medchemexpress.com/Berbamine-dihydrochloride.html

Purity

96.62

Solubility

DMSO : ≥ 100 mg/mL|H2O : 25 mg/mL (ultrasonic)

Smiles

COC1=C(OC2=CC([C@]3([H])CC(C=C4)=CC=C4O5)=C(CCN3C)C=C2OC)C([C@@]6([H])CC7=CC=C(O)C5=C7)=C(CCN6C)C=C1OC.Cl.Cl

Molecular Weight

681.65

References & Citations

[1]Liang Y, et al. Berbamine, a novel nuclear factor kappaB inhibitor, inhibits growth and induces apoptosis in human myeloma cells. Acta Pharmacol Sin. 2009 Dec;30(12):1659-65.|[2]Meng Z, et al. Berbamine inhibits the growth of liver cancer cells and cancer-initiating cells by targeting Ca²⁺/calmodulin-dependent protein kinase II. Mol Cancer Ther. 2013 Oct;12(10):2067-77.Cell Stress Chaperones. 2021 Jan 6.|J Ethnopharmacol. 2022 Dec 7;303:116025.|J Periodontol. 2024 Jul 5.|Patent. US20220017867A1.|Biomed Pharmacother. 2024 Aug 15:179:117309.|Chemrxiv. Oct 12, 2021.|Drug Des Devel Ther. 2022 Jan 11;16:129-141.|Mol Pharm. 2022 Oct 21.|Pharmaceuticals. 2024 Nov 25.|PLoS Pathog. 2023 Jan 26;19(1):e1011131.

Shipping Conditions

Room Temperature

Storage Conditions

4°C (Powder, sealed storage, away from moisture)

Clinical Information

Launched

Chemical Information

16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido(2',3':17,18)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-12-ol, 3,4,4a,5,16a,17,18,19-octahydro-21,22,26-trimethoxy-4,17-dimethyl-, hydrochloride (1:2), (4aS,16aR)-

See also: (+)-Berbamine (annotation moved to).

CAS Number	6078-17-7
PubChem CID	16217067
IUPAC Name	(1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-ol;dihydrochloride
Molecular Formula	C37H42Cl2N2O6
Molecular Weight	681.6
Topological Polar Surface Area	72.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Heavy Atom Count	47
Formal Charge	0
Complexity	963

SMILES

CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC.Cl.Cl

InChI

InChI=1S/C37H40N2O6.2ClH/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33;;/h6-11,18-21,28-29,40H,12-17H2,1-5H3;2*1H/t28-,29+;;/m0../s1

InChIKey

USRXDYNDPPUBSG-KKXMJGKMSA-N

Chemical Structure

2D Structure

CAS: 6078-17-7

CID: 16217067

Formula: C37H42Cl2N2O6

MW: 681.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	681.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Exact Mass	680.2419925
Monoisotopic Mass	680.2419925
Topological Polar Surface Area	72.9 Å²
Heavy Atom Count	47
Formal Charge	0
Complexity	963
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

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Catalog	Name
FB71495-01	Berbamine dihydrochloride
ENZ-CHM462-0500	Berbamine . dihydrochloride
442591-01	(+) -Berbamine Dihydrochloride
MBS5750320	Berbamine

Berbamine (dihydrochloride)

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