Bufalin is a C-24 steroid with an α-pyrone ring positioned at C-17. It is present in the venom glands and skin of toad, Venenum Bufonis.Bufalin is a cardiotonic steroid[5] and is digoxin-like component of Chan Su.
Bufalin has been used:
• to test its effect on invasion and activation of nuclear factor kappa- B (NF-κB) cells and tumor necrosis factor-α (TNF-α) stimulated rheumatoid arthritis fibroblast-like synoviocytes (RAFLSs)
• as a nuclear receptor coactivator 3 (NCOA3) inhibitor in chondrocytes
• to test its anti-metastasis effect in lung cancer cells (NCI-H460) resistant to gefitinib

사양

동의어

사양 및 순도

Moligand™, 10mM in DMSO

생화학 및 생리적 메커니즘

Na + /K + -ATPase inhibitor. Potent steroid receptor coactivators SRC-3 and SRC-1 inhibitor. Induces cell differentiation and apoptosis. Activates AP-1 via JNK. Shows antitumor effects in vivo.

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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등급

Moligand™

작업 유형

INHIBITOR

이름과 식별자

Pubchem Sid

528763640

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528763640

정식 스마일

CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O

IUPAC Name

5-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-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

InChIKey

QEEBRPGZBVVINN-BMPKRDENSA-N

INCHI

1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1

이성체 SMILES

C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O

WGK 독일

RTECS

EI2962500

분자량

386.52

Reaxy-Rn

21842605

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21842605&ln=

문서

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고급 데이터

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Lipids and lipid-like molecules
  - 분류 Steroids and steroid derivatives
    - Subclass Steroid lactones

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
분류	Steroids and steroid derivatives
Subclass	Steroid lactones
Intermediate Tree Nodes	Not available
Direct Parent	Bufanolides and derivatives
Alternative Parents	3-beta-hydroxysteroids 14-hydroxysteroids Pyranones and derivatives Tertiary alcohols Heteroaromatic compounds Secondary alcohols Lactones Cyclic alcohols and derivatives Oxacyclic compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Bufanolide-skeleton - 3-hydroxysteroid - 14-hydroxysteroid - Hydroxysteroid - 3-beta-hydroxysteroid - Pyranone - Pyran - Tertiary alcohol - Heteroaromatic compound - Cyclic alcohol - Secondary alcohol - Lactone - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Alcohol - Aromatic heteropolycyclic compound
설명	This compound belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.
External Descriptors	Bufanolides and derivatives
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

3D 구조

관련 대상(인간)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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

CYP3A5 Tclin Cytochrome P450 3A5 (525 Activities)

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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

CYP2E1 Tchem Cytochrome P450 2E1 (2174 Activities)

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

CYP2A6 Tchem Cytochrome P450 2A6 (2861 Activities)

Discover Target: CYP2A6

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

BGC-823 (3035 Activities)

분자량	386.500 g/mol
XLogP3	3.200
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	386.246 Da
Monoisotopic Mass	386.246 Da
Topological Polar Surface Area	66.800 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	741.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
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

Bufalin - Moligand™, 10mM in DMSO , CAS No.465-21-4

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