Inophyllum B , CAS No.41135-06-2

CAS: 41135-06-2 Cat. No.: I976403 Formula: C₂₅H₂₄O₅ Molecular Weight: 404.500

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

Canonical Smiles

C[C@@H]1[C@H](OC2=C([C@H]1O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C

IUPAC Name

(16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one

InChIKey

BXENDTPSKAICGV-LKBUQDJMSA-N

INCHI

1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14-,21+/m1/s1

Molecular Weight

404.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Neoflavonoids
      • Subclass Prenylated neoflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Neoflavonoids
• Subclass: Prenylated neoflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Prenylated neoflavonoids
• Alternative Parents: Pyranoneoflavonoids Neoflavones Angular pyranocoumarins Pyranochromenes 2,2-dimethyl-1-benzopyrans Pyranones and derivatives Alkyl aryl ethers Benzene and substituted derivatives Heteroaromatic compounds Secondary alcohols Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Prenylated neoflavonoid - Pyranoneoflavonoid - 4-phenylcoumarin - Angular pyranocoumarin - Pyranocoumarin - Pyranochromene - 2,2-dimethyl-1-benzopyran - Coumarin - Chromane - Benzopyran - 1-benzopyran - Alkyl aryl ether - Pyranone - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Ether - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Alcohol - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as prenylated neoflavonoids. These are neoflavonoids that features a C5-isoprenoid substituent at any position of the A, B, or C ring. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone.
• 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

Chemical and Physical Properties

• Molecular Weight: 404.500 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 404.162 Da
• Monoisotopic Mass: 404.162 Da
• Topological Polar Surface Area: 65.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 749.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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