Moracin T - ≥97% , CAS No.1146113-27-0

CAS: 1146113-27-0 Cat. No.: M1283608 EG-Nummer: 826-028-0 PubChem CID: 42605185

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Aktionsart

INHIBITOR

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: CC(=CCC1=C(C(=CC2=C1C=C(O2)C3=CC(=CC(=C3)O)O)O)OC)C
• IUPAC Name: 5-[6-hydroxy-5-methoxy-4-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol
• InChIKey: BILBQNGVYFSUOZ-UHFFFAOYSA-N
• INCHI: 1S/C20H20O5/c1-11(2)4-5-15-16-9-18(12-6-13(21)8-14(22)7-12)25-19(16)10-17(23)20(15)24-3/h4,6-10,21-23H,5H2,1-3H3
• Isomere SMILES: CC(=CCC1=C(C(=CC2=C1C=C(O2)C3=CC(=CC(=C3)O)O)O)OC)C
• Alternative CAS-Nummer: 1146113-27-0
• PubChem CID: 42605185

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse 2-arylbenzofuran flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: 2-arylbenzofuran flavonoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-arylbenzofuran flavonoids
• Alternative Parents: 4-prenylated 2-arybenzofurans 2-phenylbenzofurans Resorcinols Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Heteroaromatic compounds Furans Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-arylbenzofuran flavonoid - 4-prenylated 2-arybenzofuran - 2-phenylbenzofuran - Phenylbenzofuran - Benzofuran - Anisole - Phenol ether - Resorcinol - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Furan - Heteroaromatic compound - Ether - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 340.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 340.131 Da
• Monoisotopic Mass: 340.131 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 465.000
• 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