Paeoniflorin - 10mM in DMSO , CAS No.23180-57-6

CAS: 23180-57-6 Cat. No.: P422746 분자식: C₂₃H₂₈O₁₁ 분자량: 480.46 EC 번호: 245-476-2 PubChem CID: 442534

GRADE & PURITY 10mM in DMSO

Synonyms

Paeoniflorin|23180-57-6|Peoniflorin|Paeonia moutan|NSC 178886|UNII-21AIQ4EV64|21AIQ4EV64|CCRIS 6494|EINECS 245-476-2|PAEONIFLORIN (USP-RS)|PAEONIFLORIN [USP-RS]|NSC-178886|((2S,2aR,2a1S,3aR,4R,5aR)-4-Hydroxy-2-methyl-2a-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

동의어

Paeoniflorin | 23180-57-6 | Peoniflorin | Paeonia moutan | NSC 178886 | UNII-21AIQ4EV64 | 21AIQ4EV64 | CCRIS 6494 | EINECS 245-476-2 | PAEONIFLORIN (USP-RS) | PAEONIFLORIN [USP-RS] | NSC-178886 | ((2S,2aR,2a1S,3aR,4R,5aR)-4-Hydroxy-2-methyl-2a-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy

사양 및 순도

10mM in DMSO

생화학 및 생리적 메커니즘

Adenosine A 1 receptor activator with neuroprotective and antidepressant effects. Upregulates serotonergic systems in vivo. Blood brain barrier permeable.

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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작업 유형

ACTIVATOR

이름과 식별자

• Pubchem Sid: 528775096
• 정식 스마일: C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]5(COC(=O)c4ccccc4)[C@H]3C[C@]25O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O
• IUPAC Name: [(1R,2S,3R,5R,6R,8S)-6-hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate
• InChIKey: YKRGDOXKVOZESV-WRJNSLSBSA-N
• INCHI: 1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1
• 이성체 SMILES: C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
• WGK 독일: 3
• PubChem CID: 442534
• 분자량: 480.46

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: Terpene glycosides
• Alternative Parents: Hexoses O-glycosyl compounds Aromatic monoterpenoids Benzoic acid esters Bicyclic monoterpenoids Benzoyl derivatives Furofurans Oxepanes 1,3-dioxanes Oxanes Tetrahydrofurans Hemiacetals Cyclic alcohols and derivatives Carboxylic acid esters Secondary alcohols Oxacyclic compounds Acetals Polyols Monocarboxylic acids and derivatives Hydrocarbon derivatives Primary alcohols Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Terpene glycoside - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Aromatic monoterpenoid - Benzoate ester - Pinane monoterpenoid - Nopinane monoterpenoid - Monoterpenoid - Benzoic acid or derivatives - Benzoyl - Furofuran - Oxepane - Meta-dioxane - Monocyclic benzene moiety - Benzenoid - Monosaccharide - Oxane - Tetrahydrofuran - Cyclic alcohol - Secondary alcohol - Hemiacetal - Carboxylic acid ester - Monocarboxylic acid or derivatives - Polyol - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Acetal - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Alcohol - Organic oxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.
• External Descriptors: terpene glycoside

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)

MCF7 (126967 Activities)

Explore this target

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

관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

작용 메커니즘

화학 및 물리적 특성

• 특정 회전[α]: -14 ° (C=1, MeOH)
• 분자량: 480.500 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 480.163 Da
• Monoisotopic Mass: 480.163 Da
• Topological Polar Surface Area: 164.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 849.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• 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