Emamectin-benzoate - 10mM in DMSO , CAS No.155569-91-8

CAS: 155569-91-8 Cat. No.: E421853 분자식: C₄₉H₇₅NO₁₃·C₇H₆O₂ 분자량: 1008.24 EC 번호: 605-015-1

GRADE & PURITY 10mM in DMSO

Synonyms

Emamectin benzoate|155569-91-8|Emamectin|137512-74-4|MK-244|Emamectin Benzoate, 90%|SCHEMBL4291571|CHEMBL1883852|MK-244MK-244|AKOS025311598|1ST25001|AS-72351|S4423|(4/'/'R)-4/'/'-DEOXY-4/'/'-(METHYLAMINO)AVERMECTIN B1 BENZOATE

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

An insecticidal heterocyclic reagent

Specifications

동의어

Emamectin benzoate | 155569-91-8 | Emamectin | 137512-74-4 | MK-244 | Emamectin Benzoate, 90% | SCHEMBL4291571 | CHEMBL1883852 | MK-244MK-244 | AKOS025311598 | 1ST25001 | AS-72351 | S4423 | (4/'/'R)-4/'/'-DEOXY-4/'/'-(METHYLAMINO)AVERMECTIN B1 BENZOATE

사양 및 순도

10mM in DMSO

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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이름과 식별자

• Pubchem Sid: 528773559
• 정식 스마일: CCC(C)C1C(C=CC2(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)NC)OC)OC)C)C.C1=CC=C(C=C1)C(=O)O
• IUPAC Name: benzoic acid;(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-5-[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
• InChIKey: GCKZANITAMOIAR-XWVCPFKXSA-N
• INCHI: 1S/C49H75NO13.C7H6O2/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39;8-7(9)6-4-2-1-3-5-6/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3;1-5H,(H,8,9)/b14-13+,28-16+,33-15+;/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+;/m0./s1
• 이성체 SMILES: CC[C@H](C)[C@@H]1[C@H](C=C[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)NC)OC)OC)\C)C.C1=CC=C(C=C1)C(=O)O
• WGK 독일: 3
• RTECS: CL1203005
• 대체 CAS: 137512-74-4
• UN 번호: 2811
• 포장 그룹: III
• 분자량: 1008.24
• Reaxy-Rn: 37329556
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37329556&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Aminosaccharides
          • Level6 Aminoglycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Aminosaccharides
• Direct Parent: Aminoglycosides
• Alternative Parents: Macrolides and analogues O-glycosyl compounds Benzoic acids Benzoyl derivatives Ketals Pyrans Oxanes Monosaccharides Tetrahydrofurans Tertiary alcohols Secondary alcohols Amino acids and derivatives Carboxylic acid esters Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Dialkyl ethers Dialkylamines Organic oxides Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Aminoglycoside core - Macrolide - Glycosyl compound - O-glycosyl compound - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Ketal - Benzenoid - Pyran - Oxane - Monocyclic benzene moiety - Monosaccharide - Tetrahydrofuran - Tertiary alcohol - Amino acid or derivatives - Secondary alcohol - Carboxylic acid ester - Lactone - Organoheterocyclic compound - Secondary amine - Oxacycle - Acetal - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Dialkyl ether - Secondary aliphatic amine - Ether - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organopnictogen compound - Amine - Alcohol - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.
• External Descriptors: Not available

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

관련 대상(인간)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

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

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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

NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1459 Activities)

Discover Target: NFKB1

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

관련 대상(비인간)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

작용 메커니즘

화학 및 물리적 특성

• 녹는점(°C): 141-146°C
• 분자량: 1008.200 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 10
• Exact Mass: 1007.56 Da
• Monoisotopic Mass: 1007.56 Da
• Topological Polar Surface Area: 199.000 Ų
• Heavy Atom Count: 72
• Formal Charge: 0
• Complexity: 1850.000
• 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: 2

XLogP3

참고 문헌

1. Bin Jiao, Huimin Ye, Xinwei Liu, Jiexun Bu, Junhan Wu, Wenpeng Zhang, Yunfeng Zhang, Zheng Ouyang.  (2021)  Handheld Mass Spectrometer with Intelligent Adaptability for On-Site and Point-of-Care Analysis.  ANALYTICAL CHEMISTRY,      [PMID:34780167] [10.1021/acs.analchem.1c02508]

2. Yifan Li, Hong Sun, Hassan Yasoob, Zhen Tian, Yue Li, Ruichi Li, Shengli Zheng, Jiyuan Liu, Yalin Zhang.  (2021)  Biogenetic cantharidin is a promising leading compound to manage insecticide resistance of Mythimna separata (Lepidoptera: Noctuidae).  PESTICIDE BIOCHEMISTRY AND PHYSIOLOGY,      [PMID:33518040] [10.1016/j.pestbp.2020.104769]

3. Zhi Liang, Xi Zhou, Yinlong Li, Min Zhou, Xutao Yang, Shengnan Zhang, Jacob D. Wickham, Qing-He Zhang, Longwa Zhang.  (2024)  Distribution, Residue Dynamics, and Insecticidal Efficacy of Trunk-Injected Emamectin Benzoate in Pecan Trees.  Forests,  15  (3): (535).  [PMID:] [10.3390/f15030535]

4. Wenying Sun, Jing Liu, Xu Shi, Yanju Bi, Huanyi Liu, Tong Xu.  (2025)  Emamectin Benzoate and Microplastics Led to Skeletal Muscle Atrophy in Common Carp via Induced Oxidative Stress, Mitochondrial Dysfunction, and Protein Synthesis and Degradation Imbalance.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:39840891] [10.1021/acs.jafc.4c10479]

5. Lu Li, Wan Li, Yufeng Liu, Bing Han, Yanbo Yu, Hongjin Lin.  (2024)  Emamectin benzoate exposure induced carp kidney injury by triggering mitochondrial oxidative stress to accelerate ferroptosis and autophagy.  PESTICIDE BIOCHEMISTRY AND PHYSIOLOGY,      [PMID:39084778] [10.1016/j.pestbp.2024.106017]

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]

7. Hao Wu, Tong Xu, Naixi Yang, Shiwen Xu.  (2025)  Polystyrene-microplastics and Emamectin Benzoate co-exposure induced lipid remodeling by suppressing PPARα signals to drive ACSL4-dependent ferroptosis and carp splenic injury.  PESTICIDE BIOCHEMISTRY AND PHYSIOLOGY,      [PMID:40262874] [10.1016/j.pestbp.2025.106396]

8. Xinda Lin, Yiwen Mao, Ling Zhang.  (2018)  Binding properties of four antennae-expressed chemosensory proteins (CSPs) with insecticides indicates the adaption of Spodoptera litura to environment.  PESTICIDE BIOCHEMISTRY AND PHYSIOLOGY,      [PMID:29626991] [10.1016/j.pestbp.2018.02.011]

9. Hui Pan, Meng Jin, Fang Zhang, Xuelei Chen, Mengping Zhang, Haiyan Wei, Xiao Meng, Wenwen Chen, Zhihu Zhang, Cuijuan Wang.  (2025)  Point-of-use SERS approach for efficient detecting chlorfenapyr and emamectin benzoate residues based on au trisoctahedrons@metal−organic framework modified on polya-mide 6 films.  FOOD CHEMISTRY,      [PMID:40279892] [10.1016/j.foodchem.2025.144366]

10. Panpan Ma, Haiyuan Zhang, Mingyu Cui, Yuqi Zhang, Zhongyu Cai.  (2025)  Two-dimensional photonic hydrogel aptasensors for selective detection of pesticide carbendazim.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2025.115970]

11. Tang Rui, Wei Dandan, Luo Chun-Hua, Qin Juan-Rong, Mobarak Syed-Husne, Yu Xing-Lin, Liu Tong-Xian.  (2025)  High-temperature acclimation during development modulates efficacy of emamectin benzoate against Mythimna separata (Lepidoptera: Noctuidae).  JOURNAL OF ECONOMIC ENTOMOLOGY,      [PMID:41092431] [10.1093/jee/toaf277]

12. Wei Lu, Ruihao Li, Xiang Yan, Hailong Gao, Yanru Wang, Yubo Jiao, Zongfang Fan, Yujiao Wang.  (2026)  Laboratory Toxicity and Field Efficacy of Four Microbial-Derived Pesticides Combined with Two Adjuvants Against Lygus pratensis (Hemiptera: Miridae).  Insects,  17  (7): (751).  [PMID:42505862] [10.3390/insects17070751]