Berbamine - ≥98% , CAS No.478-61-5

CAS: 478-61-5 Cat. No.: B414342 Fórmula: C₃₇H₄₀N₂O₆ Peso molecular: 608.72

GRAU & PUREZA ≥98%

Synonyms

Berbaman-12-ol,6',7-trimethoxy-2,2'-dimethyl- | NCI60_003398 | BERBAMINE, (+)- | 2-27-00-00891 (Beilstein Handbook Reference) | NSC-369310 | NCGC00142548-01 | CHEBI:3063 | CCG-270219 | NCGC00017375-02 | V5KM4XJ0WM | BERBAMINE | SR-05000002322 | 16h-1,24:6

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

Berbamine Berbamine (BA), a traditional Chinese medicines extracted from Berberis amurensis (xiaoboan), is a novel inhibitor of bcr/abl fusion gene with potent anti-leukemia activity and also an inhibitor of NF-κB . Berbamine (BA) induces apoptosis in human myeloma cells and inhibits the growth of cancer cells by targeting Ca²⁺/calmodulin-dependent protein kinase II (CaMKII) .

Targets

Bcr-Abl ; NF-κB ; CaMKII

Especificações

Sinónimos

Berbaman-12-ol,6',7-trimethoxy-2,2'-dimethyl- | NCI60_003398 | BERBAMINE, (+)- | 2-27-00-00891 (Beilstein Handbook Reference) | NSC-369310 | NCGC00142548-01 | CHEBI:3063 | CCG-270219 | NCGC00017375-02 | V5KM4XJ0WM | BERBAMINE | SR-05000002322 | 16h-1,24:6

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

Berbamine (BA), a traditional Chinese medicines extracted from Berberis amurensis (xiaoboan), is a novel inhibitor of bcr/abl fusion gene with potent anti-leukemia activity and also an inhibitor of NF-κB. Berbamine (BA) induces apoptosis in human myeloma

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Propriedades do produto

ALogP

6.992

hba_count

5

Contagem HBD

1

Ligação rotativa

3

Nomes e identificadores

Pubchem Sid

504758259

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504758259

Sorrisos canónicos

CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC

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

InChIKey

DFOCUWZXJBAUSQ-URLMMPGGSA-N

INCHI

1S/C37H40N2O6/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/t28-,29+/m0/s1

SMILES isoméricas

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

Peso molecular

608.72

Reaxy-Rn

78902

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=78902&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Classe: Not available
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Lignans, neolignans and related compounds
• Alternative Parents: Diarylethers Tetrahydroisoquinolines Anisoles Aralkylamines Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Trialkylamines Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Oxyneolignan skeleton - Diaryl ether - Tetrahydroisoquinoline - Anisole - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.
• External Descriptors: Isoquinoline alkaloids

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Alvos associados (humanos)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PDE1A Tclin Phosphodiesterase 1A (251 Activities)

Discover Target: PDE1A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BCHE Tclin Butyrylcholinesterase (7174 Activities)

Discover Target: BCHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

Discover Target: ALOX15B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TERT Tchem Telomerase reverse transcriptase (2428 Activities)

Discover Target: TERT

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

K562 (73714 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

U-937 (7138 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HepG2 (196354 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KB (17409 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Alvos associados (não humanos)

PREP Prolyl endopeptidase (14 Activities)

Discover Target: PREP

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Entamoeba histolytica (2676 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Vero (26788 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Chrm1 Muscarinic acetylcholine receptor (3770 Activities)

Discover Target: Chrm1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 100 mg/mL (164.27 mM)
• DMSO (mg/mL) Solubilidade máxima: 100
• DMSO (mM) Solubilidade máxima: 164.278252532801
• Peso molecular: 608.700 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 608.289 Da
• Monoisotopic Mass: 608.289 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 963.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 478-61-5, the molecular formula is C37H40N2O6, and the molecular weight is 608.72 g/mol. InChIKey DFOCUWZXJBAUSQ-URLMMPGGSA-N.