Policresulen - 50% aqueous solution , CAS No.101418-00-2

CAS: 101418-00-2 Cat. No.: P302076 EC Number: 851-514-4 PubChem CID: 3050404

GRADE & PURITY 50% aqueous solution

Synonyms

5,5'-(4-hydroxy-2-methyl-5-sulfo-1,3-phenylene)bis(methylene)bis(2-hydroxy-4-methylbenzenesulfonic acid) | BCP22334 | Policresulen 50% aqueous solution | Q-100023 | F82952 | AKOS015897324 | DTXSID70143913 | FT-0631012 | Q906883 | SCHEMBL1070408 | 2-hydrox

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

5, 5'-(4-hydroxy-2-methyl-5-sulfo-1, 3-phenylene)bis(methylene)bis(2-hydroxy-4-methylbenzenesulfonic acid) | BCP22334 | Policresulen 50% aqueous solution | Q-100023 | F82952 | AKOS015897324 | DTXSID70143913 | FT-0631012 | Q906883 | SCHEMBL1070408 | 2-hydrox

Specifications & Purity

50% aqueous solution

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

Names and Identifiers

• Pubchem Sid: 504762380
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762380
• Canonical Smiles: CC1=CC(=C(C=C1CC2=CC(=C(C(=C2C)CC3=CC(=C(C=C3C)O)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O)O
• IUPAC Name: 2-hydroxy-3,5-bis[(4-hydroxy-2-methyl-5-sulfophenyl)methyl]-4-methylbenzenesulfonic acid
• InChIKey: ACZKMKGNTMOPBD-UHFFFAOYSA-N
• INCHI: 1S/C23H24O12S3/c1-11-4-18(24)20(36(27,28)29)8-14(11)6-16-10-22(38(33,34)35)23(26)17(13(16)3)7-15-9-21(37(30,31)32)19(25)5-12(15)2/h4-5,8-10,24-26H,6-7H2,1-3H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)
• Isomeric SMILES: CC1=CC(=C(C=C1CC2=CC(=C(C(=C2C)CC3=CC(=C(C=C3C)O)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O)O
• PubChem CID: 3050404

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Diarylheptanoids
      • Subclass Linear diarylheptanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Diarylheptanoids
• Subclass: Linear diarylheptanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear diarylheptanoids
• Alternative Parents: Diphenylmethanes p-Methylbenzenesulfonates Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Meta cresols Toluenes 1-hydroxy-2-unsubstituted benzenoids Sulfonyls Organosulfonic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Linear 1,7-diphenylheptane skeleton - Diphenylmethane - P-methylbenzenesulfonate - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - M-cresol - Toluene - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
• 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(non-human)

BHK-21 (725 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

• Molecular Weight: 588.600 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 7
• Exact Mass: 588.043 Da
• Monoisotopic Mass: 588.043 Da
• Topological Polar Surface Area: 249.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 1140.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

References

1. Jing Wang, Haijun Bi, Mengru Li, Hui Wang, Manman Xue, Jieyao Yu, Chi-Tang Ho, Liang Zhang, Qinglin Zhuo, Jiadao Jiang, Xiaochun Wan, Xiaoting Zhai.  (2023)  Contribution of theanine to the temperature-induced changes in aroma profile of Wuyi rock tea.  FOOD RESEARCH INTERNATIONAL,      [PMID:37254434] [10.1016/j.foodres.2023.112860]