HC Toxin - ≥98% , CAS No.83209-65-8

CAS: 83209-65-8 Cat. No.: H276135 Molecular Weight: 436.5 EC Number: 804-302-0

GRADE & PURITY ≥98%

Synonyms

HC-TOXIN I | DTXSID001003201 | TOXIN I (HELMINTHOSPORIUM CARBONUM) | Cyclic(L-alanyl-D-alanyl-eta-oxo-L-alpha-aminooxiraneoctanoyl-D-prolyl) | CYCLO(L-ALANYL-D-ALANYL-8-OXIRANYL-8-OXO-2-AMINOOCTANOYL-D-PROLYL) | (3S,6R,9S,12R)-6,9-dimethyl-3-[6-[(2S)-oxir

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

HC-TOXIN I | DTXSID001003201 | TOXIN I (HELMINTHOSPORIUM CARBONUM) | Cyclic(L-alanyl-D-alanyl-eta-oxo-L-alpha-aminooxiraneoctanoyl-D-prolyl) | CYCLO(L-ALANYL-D-ALANYL-8-OXIRANYL-8-OXO-2-AMINOOCTANOYL-D-PROLYL) | (3S, 6R, 9S, 12R)-6, 9-dimethyl-3-[6-[(2S)-oxir

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Potent, cell-permeable histone deacetylase (HDAC) inhibitor. E. tenella HDAC (IC 50 = 30 nM), Human HDAC 11 (IC 50 = 430 nM). Induces apoptosis. Displays antiprotozoal and antitumorigenic activity. Active in vitro and in vivo .

Storage

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.

Action Type

INHIBITOR

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Toxic, refer to SDS for further information. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504767524
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767524
• Canonical Smiles: CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C)CCCCCC(=O)C3CO3
• IUPAC Name: (3S,6R,9S,12R)-6,9-dimethyl-3-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• InChIKey: GNYCTMYOHGBSBI-SVZOTFJBSA-N
• INCHI: 1S/C21H32N4O6/c1-12-18(27)22-13(2)19(28)24-14(7-4-3-5-9-16(26)17-11-31-17)21(30)25-10-6-8-15(25)20(29)23-12/h12-15,17H,3-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,28)/t12-,13+,14-,15+,17-/m0/s1
• Isomeric SMILES: C[C@@H]1C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N1)C)CCCCCC(=O)[C@@H]3CO3
• Molecular Weight: 436.5
• Reaxy-Rn: 4729823
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4729823&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Cyclic peptides Macrolactams Alpha amino acids and derivatives Monosaccharides Tertiary carboxylic acid amides Pyrrolidines Secondary carboxylic acid amides Ketones Lactams Oxacyclic compounds Azacyclic compounds Dialkyl ethers Epoxides Organonitrogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Alpha-oligopeptide - Cyclic alpha peptide - Macrolactam - Alpha-amino acid or derivatives - Monosaccharide - Tertiary carboxylic acid amide - Pyrrolidine - Carboxamide group - Ketone - Lactam - Secondary carboxylic acid amide - Dialkyl ether - Oxirane - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• External Descriptors: Not available

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)

HDAC8 Tclin Histone deacetylase 8 (4516 Activities)

Discover Target: HDAC8

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

HDAC2 Tclin Histone deacetylase 2 (3971 Activities)

Discover Target: HDAC2

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

HDAC3 Tclin Histone deacetylase 3 (3654 Activities)

Discover Target: HDAC3

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

Associated Targets(non-human)

Hdac1 Histone deacetylase 1 (93 Activities)

Discover Target: Hdac1

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

HD1 Histone deacetylase (38 Activities)

Discover Target: HD1

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

Mus musculus (284745 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO
• Molecular Weight: 436.500 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 436.232 Da
• Monoisotopic Mass: 436.232 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 741.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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