CHLORIN E6(CE6) - Moligand™,≥90% , CAS No.19660-77-6

CAS: 19660-77-6 Cat. No.: C302679 Formula: C₃₄H₃₆N₄O₆ Molecular Weight: 596.67 EC Number: 243-209-4

GRADE & PURITY Moligand™, ≥90%

Synonyms

Photolon | UNII-5S2CCF3T1Z | PHYTOCHLORIN E6 | chlorine e6 | Diethyl phenylamidophosphate # | 21H,23H-Porphine-2-propanoic acid, 18-carboxy-20-(carboxymethyl)-8-ethenyl-13-ethyl-2,3-dihydro-3,7,12,17-tetramethyl-,(2S-trans)- | PHYTOCHLORIN | AC-22575 | PH

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Photolon | UNII-5S2CCF3T1Z | PHYTOCHLORIN E6 | chlorine e6 | Diethyl phenylamidophosphate # | 21H,23H-Porphine-2-propanoic acid, 18-carboxy-20-(carboxymethyl)-8-ethenyl-13-ethyl-2,3-dihydro-3,7,12,17-tetramethyl-,(2S-trans)- | PHYTOCHLORIN | AC-22575 | PH

Specifications & Purity

Moligand™, ≥90%

Biochemical and Physiological Mechanisms

Chlorin e6 is a photosensitizer and has strong absorption peaks at wavelength of 402 and 662 nm, as well as exhibiting intense fluorescence at 668 nm. Chlorin e6 has antimicrobial efficacy and anticancer activity. Chlorin e6 induces cell apoptosis via cas

Application

Photosensitizers have many advantages, including a clear molecular structure, high absorption coefficients in the infrared region, strong photodynamic reaction capabilities, and minimal toxic side effects.

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

Moligand™

Purity

≥90%

Names and Identifiers

Pubchem Sid

508812121

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508812121

Canonical Smiles

CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(C(=N4)C(=C5C(=C(C(=N5)C=C1N2)C)C(=O)O)CC(=O)O)CCC(=O)O)C)C)C=C)C

IUPAC Name

(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid

InChIKey

OYINILBBZAQBEV-UWJYYQICSA-N

INCHI

1S/C34H36N4O6/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23/h7,12-14,17,21,35-36H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44)/t17-,21-/m0/s1

Isomeric SMILES

CCC1=C(C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C(=C5C(=C(C(=N5)C=C1N2)C)C(=O)O)CC(=O)O)CCC(=O)O)C)C)C=C)C

Molecular Weight

596.67

Reaxy-Rn

10635835

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10635835&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Tetrapyrroles and derivatives
      • Subclass Chlorins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Tetrapyrroles and derivatives
• Subclass: Chlorins
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorins
• Alternative Parents: Tricarboxylic acids and derivatives Pyrrole carboxylic acids Substituted pyrroles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chlorin - Tricarboxylic acid or derivatives - Pyrrole-3-carboxylic acid - Pyrrole-3-carboxylic acid or derivatives - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorins. These are large heterocyclic aromatic ring systems consisting, at the core, of three pyrroles and one pyrroline coupled through four methine linkages.
• 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)

MCF7 (126967 Activities)

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SK-OV-3 (52876 Activities)

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SW480 (6023 Activities)

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HEp-2 (3859 Activities)

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HepG2 (196354 Activities)

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HeLa (62764 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 596.700 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 596.263 Da
• Monoisotopic Mass: 596.263 Da
• Topological Polar Surface Area: 169.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 1090.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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