Episappanol , CAS No.111254-18-3

CAS: 111254-18-3 Cat. No.: E648014 Formule: C₁₆H₁₆O₆ Poids moléculaire: 304.29 PubChem CID: 13846650

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Episappanol is a natural compound isolated from Caesalpinia sappan heartwood with anti-inflammatory activity. Episappanol significantly inhibits the IL-6 and TNF-α secretion.

Form:Solid

Specifications

Mécanismes biochimiques et physiologiques

Episappanol is a natural compound isolated from Caesalpinia sappan heartwood with anti-inflammatory activity. Episappanol significantly inhibits the IL-6 and TNF-α secretion.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Noms et identifiants

• Sourires canoniques: C1C(C(C2=C(O1)C=C(C=C2)O)O)(CC3=CC(=C(C=C3)O)O)O
• IUPAC Name: (3R,4R)-3-[(3,4-dihydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7-triol
• InChIKey: MPGFEHZDABUJFR-HZPDHXFCSA-N
• INCHI: 1S/C16H16O6/c17-10-2-3-11-14(6-10)22-8-16(21,15(11)20)7-9-1-4-12(18)13(19)5-9/h1-6,15,17-21H,7-8H2/t15-,16-/m1/s1
• Isomères SMILES: C1[C@@]([C@@H](C2=C(O1)C=C(C=C2)O)O)(CC3=CC(=C(C=C3)O)O)O
• PubChem CID: 13846650
• Poids moléculaire: 304.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Homoisoflavonoids
      • Subclass Homoisoflavans

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Homoisoflavonoids
• Subclass: Homoisoflavans
• Intermediate Tree Nodes: Not available
• Direct Parent: Homoisoflavans
• Alternative Parents: 1-benzopyrans Catechols Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Tertiary alcohols Secondary alcohols 1,2-diols Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Homoisoflavan - Chromane - Benzopyran - 1-benzopyran - Catechol - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Tertiary alcohol - Secondary alcohol - 1,2-diol - Polyol - Ether - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as homoisoflavans. These are homoisoflavonoids with a structure based on the chromane system. Chromone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 304.290 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 304.095 Da
• Monoisotopic Mass: 304.095 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 391.000
• 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