Ivermectine - Moligand™, ≥95% , Allosteric modulator of nicotinic acetylcholine receptor α7 subunit;Allosteric modulator of P2X4;Allosteric modulator of P2X7, CAS No.70288-86-7, Allosteric modulator of nicotinic acetylcholine receptor α7 subunit;Allosteric modulator of P2X4;Allosteric modulator of P2X7

CAS: 70288-86-7 Cat. No.: I141334 Peso molecular: 875.09 Número EC: 274-536-0

GRADE & PURITY Moligand™, ≥95%

Synonyms

AKOS027470116 | AZSNMRSAGSSBNP-XPNPUAGNSA-N | HMS3712O14 | 22,23-DIHYDROAVERMECTIN B1A; IVERMECTIN | Dihydroavermectin B1a | Diethquinalphione | DTXSID8023181 | SCHEMBL761148 | 22,23-Dihydroavermectin B(1)a | AB00513813-02 | BDBM50409816 | avermectin H2B1

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

Positive allosteric modulator of α7 neuronal nicotinic acetylcholine receptor; also modulates glutamate-GABA-activated chloride channels.

Specifications

Sinónimos

AKOS027470116 | AZSNMRSAGSSBNP-XPNPUAGNSA-N | HMS3712O14 | 22, 23-DIHYDROAVERMECTIN B1A; IVERMECTIN | Dihydroavermectin B1a | Diethquinalphione | DTXSID8023181 | SCHEMBL761148 | 22, 23-Dihydroavermectin B(1)a | AB00513813-02 | BDBM50409816 | avermectin H2B1

Especificaciones y pureza

Moligand™, ≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

ALLOSTERIC MODULATOR

Mecanismo de acción

Allosteric modulator of nicotinic acetylcholine receptor α7 subunit;Allosteric modulator of P2X4;Allosteric modulator of P2X7

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504764032
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764032
• Sonrisas canónicas: CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C
• IUPAC Name: (1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
• InChIKey: AZSNMRSAGSSBNP-XPNPUAGNSA-N
• INCHI: 1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
• Isómeros SMILES: CC[C@H](C)[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C
• WGK Alemania: 3
• Peso molecular: 875.09
• Reaxy-Rn: 29304044
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29304044&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Macrolides and analogues
      • Subclass Milbemycins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Macrolides and analogues
• Subclass: Milbemycins
• Intermediate Tree Nodes: Not available
• Direct Parent: Milbemycins
• Alternative Parents: O-glycosyl compounds Disaccharides Ketals Oxanes Tetrahydrofurans Tertiary alcohols Secondary alcohols Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Milbemycin - Disaccharide - Glycosyl compound - O-glycosyl compound - Ketal - Oxane - Tetrahydrofuran - Tertiary alcohol - Carboxylic acid ester - Lactone - Secondary alcohol - Acetal - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxide - Carbonyl group - Hydrocarbon derivative - Alcohol - Organic oxygen compound - Organooxygen compound - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as milbemycins. These are a group of macrolides with a structure containing a 16-membered lactone ring fused to a 1,7-dioxaspiroundecane ring system and to either a benzofuran (or hydrogenated derivative thereof). In some cases (e.g. Milbemycin E), the tetrahydrofuranyl ring is missing. Milbemycins can be o-glycosylated at C13 to form Avermectins. Milbemycins are produced by Streptomyces species.
• External Descriptors: macrocyclic lactone

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

Objetivos asociados (humanos)

CHRNA7 Tchem Neuronal acetylcholine receptor subunit alpha-7 (1 Activities)

Discover Target: CHRNA7

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

P2RX4 Tchem P2X purinoceptor 4 (1 Activities)

Discover Target: P2RX4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

P2RX7 Tchem P2X purinoceptor 7 (0 Activities)

Discover Target: P2RX7

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Huh-7 (12904 Activities)

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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

HSPD1 Tbio HSP60/HSP10 (366 Activities)

Discover Target: HSPD1

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

TST Tchem Thiosulfate sulfurtransferase (144 Activities)

Discover Target: TST

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

Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Plasmodium falciparum (966862 Activities)

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Plasmodium berghei (192651 Activities)

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Caenorhabditis elegans (1055 Activities)

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Aedes aegypti (630 Activities)

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dengue virus type 4 (242 Activities)

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Vero (26788 Activities)

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ATP2A1 Sarcoplasmic/endoplasmic reticulum calcium ATP-ase (121 Activities)

Discover Target: ATP2A1

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

Dengue virus type 2 NS3 protein (2214 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Aedes albopictus (15 Activities)

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Anopheles minimus (7 Activities)

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Anopheles stephensi (118 Activities)

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Culex pipiens (191 Activities)

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Culex quinquefasciatus (137 Activities)

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dengue virus type 1 (258 Activities)

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dengue virus type 2 (2400 Activities)

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dengue virus type 3 (207 Activities)

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Plasmodium vivax (152 Activities)

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groL GroEL/GroES (1042 Activities)

Discover Target: groL

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groEL 60 kDa chaperonin (64 Activities)

Discover Target: groEL

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Anopheles gambiae (126 Activities)

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SARS-CoV-2 (38078 Activities)

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Vero C1008 (1716 Activities)

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Anopheles darlingi (4 Activities)

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Anopheles sp. (48 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 875.100 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 8
• Exact Mass: 874.508 Da
• Monoisotopic Mass: 874.508 Da
• Topological Polar Surface Area: 170.000 Ų
• Heavy Atom Count: 62
• Formal Charge: 0
• Complexity: 1680.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 20
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 3
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 3
• Covalently-Bonded Unit Count: 1

Referencias

1. Song Lianjun, Wang Youyi, Li Qingyue, Wang Jinkui, Gao Tian, An Zhaohuan, Liu Qinfang, Mao Yexuan, Bu Tong, Huang Xianqing, Ma Yan, Wang Zhanhui, Zhang Xiya.  (2023)  Production of monoclonal antibody against tylosin and tilmicosin with homogeneous cross-reactivity and its application in lateral flow immunoassay.  MICROCHIMICA ACTA,  191  (1): (1-12).  [PMID:38114730] [10.1007/s00604-023-06132-z]

2. Chen Jing, Huang Shuting, Li Huawen, Li Yun, Zeng Haishan, Hu Jiemei, Lin Yanchun, Cai Huihua, Deng Pengfei, Song Ting, Guan Tian, Zeng Haoyu, Liu Mubiao.  (2022)  STAT3 inhibitor BBI608 reduces patient-specific primary cell viability of cervical and endometrial cancer at a clinical-relevant concentration.  Clinical & Translational Oncology,  25  (3): (662-672).  [PMID:36422798] [10.1007/s12094-022-02970-0]

3. Gu Yu-Xin, Yan Tian-Ci, Yue Zi-Xuan, Li Min-Hui, Zheng Hui, Wang Shu-Ling, Cao Jun.  (2022)  Dispersive Micro-solid-Phase Extraction of Acaricides from Fruit Juice and Functional Food Using Cucurbituril as Sorbent.  Food Analytical Methods,  15  (5): (1356-1367).  [PMID:] [10.1007/s12161-021-02209-8]

4. Guanqiong Na, Xiaofei Hu, Yaning Sun, Sharon Kwee, Guangxu Xing, Yunrui Xing, Gaiping Zhang.  (2020)  A highly sensitive monoclonal antibody−based paper sensor for simultaneously detecting valnemulin and tiamulin in porcine liver.  JOURNAL OF FOOD SCIENCE,  85  (6): (1681-1688).  [PMID:32418205] [10.1111/1750-3841.15136]

5. Ding Ke, Tian Hailong, Li Lei, Wang Zhihan, Liu Shanshan, Ding Ning, Nice Edouard C., Huang Canhua, Bao Jinku, Gao Wei, Shi Zheng.  (2024)  Drug repurposing-based nanoplatform via modulating autophagy to enhance chemo-phototherapy against colorectal cancer.  JOURNAL OF NANOBIOTECHNOLOGY,  22  (1): (1-15).  [PMID:38658952] [10.1186/s12951-024-02416-5]

6. Jiawen Ji, Siyue Zhu, Xinping Hu, Jianhui Zhu, Sen Pang, Yongqiang Ma, Xuefeng Li.  (2025)  Enhanced residual risk of abamectin induced by 6PPD: in water, soil, and vegetables.  Environmental Science-Processes & Impacts,      [PMID:40099488] [10.1039/D5EM00053J]