Moronic Acid - Moligand™,≥96% , CAS No.6713-27-5

CAS: 6713-27-5 Cat. No.: M158686 Fórmula: C₃₀H₄₆O₃ Peso molecular: 454.68

GRADE & PURITY Moligand™, ≥96%

Synonyms

2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5,-tetramethyl-1,3,2-dioxaborolane | AMBRONIC ACID | MLS000728508 | (4aS,6aR,6aR,6bR,8aR,12aR,14aS)-10-keto-2,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid | CHEBI:

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Visão geral

Moronic Acid is a triterpenoid compound, which is an available anti-HIV agent with anti-inflammatory activity. Moronic Acid can inhibit viral replication, with an EC50 value of <1 μg/mL.

Specifications

Sinónimos

2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5,-tetramethyl-1,3,2-dioxaborolane | AMBRONIC ACID | MLS000728508 | (4aS,6aR,6aR,6bR,8aR,12aR,14aS)-10-keto-2,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid | CHEBI:

Especificações e pureza

Moligand™,≥96%

Condições de armazenamento de armazenamento

Protected from light,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.

Grau

Moligand™

Tipo de ação

INHIBITOR

Pureza

≥96%

Nomes e identificadores

• Sorrisos canónicos: CC1(CCC2(CCC3(C(C2=C1)CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C(=O)O)C
• IUPAC Name: (4aS,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid
• InChIKey: UMYJVVZWBKIXQQ-QALSDZMNSA-N
• INCHI: 1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-22H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,27+,28-,29-,30+/m1/s1
• SMILES isoméricas: C[C@@]12CC[C@]3(CCC(C=C3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)(C)C)C(=O)O
• Peso molecular: 454.68
• Reaxy-Rn: 57087776
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=57087776&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: Cyclic ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Cyclic ketone - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
• External Descriptors: Oleanane triterpenoids

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)

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

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PTPRF Tchem Receptor-type tyrosine-protein phosphatase F (LAR) (718 Activities)

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H9 (1832 Activities)

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HEK293 (82097 Activities)

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A2780 (11979 Activities)

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ACP1 Tchem Low molecular weight phosphotyrosine protein phosphatase (1161 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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SMN1 Tchem Survival motor neuron protein (34246 Activities)

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LMNA Tbio Prelamin-A/C (36751 Activities)

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

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Alvos associados (não humanos)

Cruzipain (33337 Activities)

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Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

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Helicobacter pylori (3113 Activities)

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Plasmodium falciparum (966862 Activities)

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Rattus norvegicus (775804 Activities)

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Human immunodeficiency virus 1 (70413 Activities)

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Human immunodeficiency virus (3636 Activities)

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Npsr1 Neuropeptide S receptor (260 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Rotação específica [α]: 67° (C=1,CHCl3)
• Ponto de fusão (°C): 212 °C(dec.)
• Peso molecular: 454.700 g/mol
• XLogP3: 7.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 454.345 Da
• Monoisotopic Mass: 454.345 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 927.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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