Benzoylpaeoniflorin - ≥98% , CAS No.38642-49-8

CAS: 38642-49-8 Cat. No.: B303618 Fórmula: C₃₀H₃₂O₁₂ Peso molecular: 584.57 PubChem CID: 21631106

GRADE & PURITY ≥98%

Synonyms

Q27137925 | AC-34005 | s9149 | AS-57134 | CCG-270143 | HMS3886L18 | Benzoylpaeoniflorin | MFCD00869479 | AKOS037645102 | CHEBI:69583

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

Q27137925 | AC-34005 | s9149 | AS-57134 | CCG-270143 | HMS3886L18 | Benzoylpaeoniflorin | MFCD00869479 | AKOS037645102 | CHEBI:69583

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at -20°C,Desiccated

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

504769015

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504769015

Sorrisos canónicos

CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)COC(=O)C7=CC=CC=C7)O)O)O)O

IUPAC Name

[(2R,3S,4S,5R,6S)-6-[[(1R,2S,3R,5R,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

InChIKey

LATYEZNGPQKAIK-HRCYFWENSA-N

INCHI

1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1

SMILES isoméricas

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)COC(=O)C7=CC=CC=C7)O)O)O)O

PubChem CID

21631106

Peso molecular

584.57

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Terpene glycosides
• Alternative Parents: O-glycosyl compounds Aromatic monoterpenoids Benzoic acid esters Bicyclic monoterpenoids Benzoyl derivatives Furofurans Oxepanes 1,3-dioxanes Oxanes Monosaccharides Dicarboxylic acids and derivatives Tetrahydrofurans Secondary alcohols Carboxylic acid esters Cyclic alcohols and derivatives Hemiacetals Acetals Polyols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Terpene glycoside - 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 - Dicarboxylic acid or derivatives - Benzenoid - Monosaccharide - Oxane - Tetrahydrofuran - Cyclic alcohol - Carboxylic acid ester - Hemiacetal - Secondary alcohol - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Polyol - Acetal - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrição: 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

Alvos associados (humanos)

MCF7 (126967 Activities)

Explore this target

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

HEK293 (82097 Activities)

Explore this target

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

SLC22A1 Tchem Solute carrier family 22 member 1 (646 Activities)

Discover Target: SLC22A1

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

Mecanismos de ação

Propriedades químicas e físicas

• Índice de refração: 1.682
• Ponto de inflamação (°C): 243.1±26.4 °C
• Ponto de ebulição (°C): 742.9±60.0 °C
• Peso molecular: 584.600 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 10
• Exact Mass: 584.189 Da
• Monoisotopic Mass: 584.189 Da
• Topological Polar Surface Area: 170.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1070.000
• 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