Anemarsaponin E - ≥99% , CAS No.136565-73-6

CAS: 136565-73-6 Cat. No.: A646182 분자식: C₄₆H₇₈O₁₉ 분자량: 935.1 PubChem CID: 71307556

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Anemarsaponin E is extracted from Anemarrhena asphodeloides Bunge and has anti-inflammatory activity.

Form:Solid

Specifications

사양 및 순도

≥99%

생화학 및 생리적 메커니즘

Anemarsaponin E is extracted from Anemarrhena asphodeloides Bunge and has anti-inflammatory activity.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥99%

이름과 식별자

• 정식 스마일: CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)OC
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChIKey: FDASUPFDHLZNSK-FCDYBKDVSA-N
• INCHI: 1S/C46H78O19/c1-20(19-59-41-38(56)35(53)32(50)28(16-47)61-41)8-13-46(58-5)21(2)31-27(65-46)15-26-24-7-6-22-14-23(9-11-44(22,3)25(24)10-12-45(26,31)4)60-43-40(37(55)34(52)30(18-49)63-43)64-42-39(57)36(54)33(51)29(17-48)62-42/h20-43,47-57H,6-19H2,1-5H3/t20-,21-,22+,23-,24+,25-,26-,27-,28+,29+,30+,31-,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,42-,43+,44-,45-,46?/m0/s1
• 이성체 SMILES: C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)OC1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC
• PubChem CID: 71307556
• 분자량: 935.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Steroids and steroid derivatives
      • Subclass Steroidal glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Steroids and steroid derivatives
• Subclass: Steroidal glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroidal saponins
• Alternative Parents: Furostanes and derivatives Diterpene glycosides Fatty acyl glycosides of mono- and disaccharides Diterpenoids Alkyl glycosides O-glycosyl compounds Disaccharides Ketals Oxanes Oxolanes Secondary alcohols Polyols Oxacyclic compounds Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Steroidal saponin - Diterpene glycoside - Furostane-skeleton - Diterpenoid - Terpene glycoside - Fatty acyl glycoside - Fatty acyl glycoside of mono- or disaccharide - Alkyl glycoside - Disaccharide - O-glycosyl compound - Glycosyl compound - Ketal - Fatty acyl - Oxane - Oxolane - Secondary alcohol - Organoheterocyclic compound - Acetal - Oxacycle - Polyol - Organic oxygen compound - Primary alcohol - Alcohol - Organooxygen compound - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
• 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

• 용해성: DMSO : 100 mg/mL (106.94 mM; Need ultrasonic)
• 분자량: 935.100 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 14
• Exact Mass: 934.514 Da
• Monoisotopic Mass: 934.514 Da
• Topological Polar Surface Area: 296.000 Ų
• Heavy Atom Count: 65
• Formal Charge: 0
• Complexity: 1580.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 26
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1