Sodium Aescinate - analytical standard, mixture , CAS No.20977-05-3

CAS: 20977-05-3 Cat. No.: S110218 분자식: C₅₅H₈₅NaO₂₄ 분자량: 1153.2 PubChem CID: 3084345

GRADE & PURITY Analytical standard, mixture

Synonyms

PD087204 | Escin monosodium salt | Aescusan sodium salt | Escin, sodium salt | Escin, monosodium salt | Na-Aescinat | Sodium-Aescinate | D85121 | Aescin sodium salt | A-4760 | AKOS026750634 | Sodium aescinate | EINECS 244-133-4 | Escin,monosodiumsalt

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

동의어

PD087204 | Escin monosodium salt | Aescusan sodium salt | Escin, sodium salt | Escin, monosodium salt | Na-Aescinat | Sodium-Aescinate | D85121 | Aescin sodium salt | A-4760 | AKOS026750634 | Sodium aescinate | EINECS 244-133-4 | Escin,monosodiumsalt

사양 및 순도

analytical standard, mixture

보관 조건

Store at 2-8°C

배송

Wet ice

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등급

분석 표준물질

이름과 식별자

• Pubchem Sid: 528768972
• 정식 스마일: CC(C(C)OC(=O)C)C(=O)OCC12C3CC(C(C1O)OC2CC4(C3=CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(CO9)O)O)O)C)C)C)(C)C.[Na+]
• IUPAC Name: sodium;(2S,3S,4S,5R,6R)-6-[[(1R,3S,8S,20S)-22-[(3-acetyloxy-2-methylbutanoyl)oxymethyl]-21-hydroxy-8-(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-15-en-9-yl]oxy]-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• InChIKey: OJTQULAMLNBGOY-RRKCPRGASA-N
• INCHI: 1S/C54H84O23.Na/c1-22(23(2)71-24(3)57)45(68)70-21-54-26-16-49(4,5)43(42(54)65)73-32(54)17-53(9)25(26)10-11-30-50(6)14-13-31(51(7,20-56)29(50)12-15-52(30,53)8)74-48-40(76-46-36(62)33(59)27(58)19-69-46)38(64)39(41(77-48)44(66)67)75-47-37(63)35(61)34(60)28(18-55)72-47;/h10,22-23,26-43,46-48,55-56,58-65H,11-21H2,1-9H3,(H,66,67);/q;+1/t22?,23?,26?,27-,28-,29?,30?,31?,32-,33+,34-,35+,36-,37-,38+,39+,40-,41+,42?,43-,46+,47-,48-,50?,51-,52?,53-,54?;/m1./s1
• 이성체 SMILES: CC(C(C)OC(=O)C)C(=O)OCC12[C@H]3C[C@@]4(C(=CCC5C4(CCC6C5(CCC([C@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C)C)C1CC([C@@H](C2O)O3)(C)C)C.[Na+]
• PubChem CID: 3084345
• 분자량: 1153.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Prenol lipids
      • Subclass Triterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: Oligosaccharides Steroids and steroid derivatives Fatty acyl glycosides O-glucuronides Naphthofurans O-glycosyl compounds Tricarboxylic acids and derivatives Oxepanes Fatty acid esters Pyrans Oxanes Tetrahydrofurans Secondary alcohols Carboxylic acid esters Cyclic alcohols and derivatives Acetals Carboxylic acids Polyols Dialkyl ethers Oxacyclic compounds Organic alkali metal salts Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpenoid - Oligosaccharide - Steroid - Fatty acyl glycoside - O-glucuronide - 1-o-glucuronide - Glucuronic acid or derivatives - Naphthofuran - O-glycosyl compound - Glycosyl compound - Tricarboxylic acid or derivatives - Fatty acid ester - Oxepane - Fatty acyl - Pyran - Oxane - Tetrahydrofuran - Cyclic alcohol - Carboxylic acid ester - Secondary alcohol - Acetal - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Oxacycle - Organic alkali metal salt - Organoheterocyclic compound - Polyol - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organic salt - Primary alcohol - Carbonyl group - Organooxygen compound - Organic cation - Aliphatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
• 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

화학 및 물리적 특성

• 분자량: 1124.200 g/mol
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 23
• Rotatable Bond Count: 16
• Exact Mass: 1123.53 Da
• Monoisotopic Mass: 1123.53 Da
• Topological Polar Surface Area: 357.000 Ų
• Heavy Atom Count: 78
• Formal Charge: 1
• Complexity: 2230.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 18
• Undefined Atom Stereocenter Count: 10
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

참고 문헌

1. Haiyan Zhu, Yijing Yang, Yenan Duan, Xin Zheng, Zixiong Lin, Jie Zhou.  (2024)  Nrf2/FSP1/CoQ10 axis-mediated ferroptosis is involved in sodium aescinate-induced nephrotoxicity.  ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS,      [PMID:39033970] [10.1016/j.abb.2024.110100]

2. Xin Zheng, Xinyi Tang, Yinan Xu, Haiyan Zhu, Lianwei Zhong, Chen Chen, Jiajun Cui, Jie Zhou.  (2025)  Sodium aescinate induces hepatotoxicity through apoptosis and ferroptosis by inhibiting the Nrf2/CTH pathway.  JOURNAL OF ETHNOPHARMACOLOGY,      [PMID:40064321] [10.1016/j.jep.2025.119608]