UCN-1028C - Moligand™,≥95% , CAS No.121263-19-2

CAS: 121263-19-2 Cat. No.: C103017 Molecular Weight: 790.76

GRADE & PURITY Moligand™, ≥95%

Synonyms

1-(4,9-Dihydroxy-12-(2-(((4-hydroxyphenoxy)carbonyl)oxy)propyl)-2,6,7,11-tetramethoxy-3,10-dioxo-3,10-dihydroperylen-1-yl)propan-2-ylbenzoate | KBio2_002808 | Carbonic acid,(1R)-2-[12-[(2R)-2-(benzoyloxy)propyl]-3,10-dihydro-4,9-dihydroxy-2,6,7,11-tetrame

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

1-(4, 9-Dihydroxy-12-(2-(((4-hydroxyphenoxy)carbonyl)oxy)propyl)-2, 6, 7, 11-tetramethoxy-3, 10-dioxo-3, 10-dihydroperylen-1-yl)propan-2-ylbenzoate | KBio2_002808 | Carbonic acid, (1R)-2-[12-[(2R)-2-(benzoyloxy)propyl]-3, 10-dihydro-4, 9-dihydroxy-2, 6, 7, 11-tetrame

Specifications & Purity

Moligand™, ≥95%

Biochemical and Physiological Mechanisms

Potent protein kinase C inhibitor (IC 50 values are 50 and >1000 nM for PKC and PKA respectively). Cell permeable. Active in vivo and in vitro. Inhibits phorbol dibutyrate binding to PKC.

Storage

Store at -20°C

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

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. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(CC1=C2C3=C(C(=C(C4=C3C(=C5C2=C(C(=O)C=C5OC)C(=C1OC)O)C(=CC4=O)OC)O)OC)CC(C)OC(=O)OC6=CC=C(C=C6)O)OC(=O)C7=CC=CC=C7
• IUPAC Name: 1-[3,10-dihydroxy-12-[2-(4-hydroxyphenoxy)carbonyloxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl benzoate
• InChIKey: LSUTUUOITDQYNO-UHFFFAOYSA-N
• INCHI: 1S/C44H38O14/c1-20(56-43(50)22-10-8-7-9-11-22)16-25-31-32-26(17-21(2)57-44(51)58-24-14-12-23(45)13-15-24)42(55-6)40(49)34-28(47)19-30(53-4)36(38(32)34)35-29(52-3)18-27(46)33(37(31)35)39(48)41(25)54-5/h7-15,18-21,45,48-49H,16-17H2,1-6H3
• Isomeric SMILES: CC(CC1=C2C3=C(C(=C(C4=C3C(=C5C2=C(C(=O)C=C5OC)C(=C1OC)O)C(=CC4=O)OC)O)OC)CC(C)OC(=O)OC6=CC=C(C=C6)O)OC(=O)C7=CC=CC=C7
• WGK Germany: 3
• Molecular Weight: 790.76
• Reaxy-Rn: 24944466
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24944466&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Perylenequinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Perylenequinones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Perylenequinones
• Alternative Parents: Phenanthrols Anthracenes Naphthols and derivatives Benzoic acid esters Phenoxy compounds Anisoles Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Carbonic acid diesters Vinylogous esters Vinylogous acids Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Perylenequinone - Phenanthrol - Anthracene - Phenanthrene - 2-naphthol - 1-naphthol - Benzoate ester - Benzoic acid or derivatives - Anisole - Phenoxy compound - Benzoyl - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Monocyclic benzene moiety - Carbonic acid diester - Vinylogous acid - Vinylogous ester - Carbonic acid derivative - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Carbonyl group - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as perylenequinones. These are heterocyclic compounds characterized by two 8-hydroxy-1,4-dihydronaphthalen-1-one moieties joined together one or two CC-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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 790.800 g/mol
• XLogP3: 8.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 15
• Exact Mass: 790.226 Da
• Monoisotopic Mass: 790.226 Da
• Topological Polar Surface Area: 194.000 Ų
• Heavy Atom Count: 58
• Formal Charge: 0
• Complexity: 1580.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1