Agnuside - Moligand™,≥98% , CAS No.11027-63-7

CAS: 11027-63-7 Cat. No.: A463772 분자식: C₂₂H₂₆O₁₁ 분자량: 466.44 EC 번호: 683-191-9 PubChem CID: 442416

GRADE & PURITY Moligand™, ≥98%

Synonyms

MFCD00210471 | [(1S,4aR,5S,7aS)-1-(beta-D-glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate | DTXCID9071682 | HY-N2518 | (-)-Buddlejoside A | MEGxp0_000767 | Agnoside | Tox21_112960 | AS-79164 | [(1S,4aR,5S,

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Description

Agnuside is an iridoid glycoside found in Vitex agnus-castus, a plant native to the Mediterranean region.}

Specifications

동의어

MFCD00210471 | [(1S,4aR,5S,7aS)-1-(beta-D-glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate | DTXCID9071682 | HY-N2518 | (-)-Buddlejoside A | MEGxp0_000767 | Agnoside | Tox21_112960 | AS-79164 | [(1S,4aR,5S,

사양 및 순도

Moligand™,≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

• 정식 스마일: C1=COC(C2C1C(C=C2COC(=O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O
• IUPAC Name: [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
• InChIKey: GLACGTLACKLUJX-QNAXTHAFSA-N
• INCHI: 1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1
• 이성체 SMILES: C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
• PubChem CID: 442416
• 분자량: 466.44

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Iridoid O-glycosides
• Alternative Parents: Hexoses p-Hydroxybenzoic acid alkyl esters O-glycosyl compounds Aromatic monoterpenoids Bicyclic monoterpenoids Iridoids and derivatives Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Oxanes Carboxylic acid esters Secondary alcohols Oxacyclic compounds Polyols Acetals Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Iridoid o-glycoside - Hexose monosaccharide - P-hydroxybenzoic acid alkyl ester - P-hydroxybenzoic acid ester - Glycosyl compound - Iridoid-skeleton - O-glycosyl compound - Aromatic monoterpenoid - Benzoate ester - Bicyclic monoterpenoid - Monoterpenoid - Benzoic acid or derivatives - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Oxane - Benzenoid - Monosaccharide - Monocyclic benzene moiety - Secondary alcohol - Carboxylic acid ester - Organoheterocyclic compound - Acetal - Monocarboxylic acid or derivatives - Polyol - Carboxylic acid derivative - Oxacycle - Alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Primary alcohol - Organic oxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.
• 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

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Discover Target: PTGS1

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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

Discover Target: PTGS2

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작용 메커니즘

화학 및 물리적 특성

• 용해성: DMF: 10 mg/ml,DMSO: 10 mg/ml,Ethanol: 0.5 mg/ml,PBS (pH 7.2): 0.2 mg/ml
• 감도: light sensitive
• 분자량: 466.400 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 466.148 Da
• Monoisotopic Mass: 466.148 Da
• Topological Polar Surface Area: 175.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 747.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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