Ingenol - ≥98% , CAS No.30220-46-3

CAS: 30220-46-3 Cat. No.: I140089 Summenformel: C₂₀H₂₈O₅ Molekulargewicht: 348.43 EG-Nummer: 636-889-2

GRADE & PURITY ≥98%

Synonyms

CHEBI:5922 | SCHEMBL17691258 | (1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one | IC77UZI9G8 | UNII-IC77UZI9G8 | J-017834 | ingenol | INGENOL [MI] | (+)-Ingenol |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyme

CHEBI:5922 | SCHEMBL17691258 | (1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one | IC77UZI9G8 | UNII-IC77UZI9G8 | J-017834 | ingenol | INGENOL [MI] | (+)-Ingenol |

Spezifikationen & Reinheit

≥98%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 528771579
• Kanonisches Lächeln: CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)O)CO
• IUPAC Name: (1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
• InChIKey: VEBVPUXQAPLADL-POYOOMFHSA-N
• INCHI: 1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12+,13-,14+,15+,16-,19+,20-/m1/s1
• Isomere SMILES: C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)O)CO
• WGK Deutschland: 3
• Molekulargewicht: 348.43
• Reaxy-Rn: 2226844
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2226844&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Prenol lipids
      • Subclass Diterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Tigliane and ingenane diterpenoids
• Alternative Parents: Tertiary alcohols Secondary alcohols Ketones Polyols Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Ingenane diterpenoid - Tertiary alcohol - Secondary alcohol - Ketone - Polyol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane.
• External Descriptors: Diterpenoids (C20)

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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ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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MT4 (17854 Activities)

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HeLa (62764 Activities)

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Human immunodeficiency virus 1 (70413 Activities)

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Human immunodeficiency virus 2 (5592 Activities)

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RAW264.7 (28094 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Heat sensitive
• Brechungsindex: 1.63
• Siedepunkt (°C): 523.79 °C/760 mmHg
• Schmelzpunkt (°C): 213.18°C
• Molekulargewicht: 348.400 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 348.194 Da
• Monoisotopic Mass: 348.194 Da
• Topological Polar Surface Area: 98.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 707.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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