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

CAS: 6713-27-5 Cat. No.: M158686 Molecular Weight: 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

Overview

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

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:

Specifications & Purity

Moligand™, ≥96%

Storage

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

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥96%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: 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
• Molecular Weight: 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
    • Class Prenol lipids
      • Subclass Triterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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
• Description: 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

Associated Targets(Human)

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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Associated Targets(non-human)

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)

Discover Target: Npsr1

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Mechanisms of Action

Chemical and Physical Properties

• Specific Rotation[α]: 67° (C=1,CHCl3)
• Melt Point(°C): 212 °C(dec.)
• Molecular Weight: 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