Angeloyl-(+)-gomisin K3 , CAS No.1023744-69-5

CAS: 1023744-69-5 Cat. No.: A935361 PubChem CID: 23583761

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC=C(C)C(=O)OC1=C2C(=CC(=C1OC)OC)CC(C(CC3=CC(=C(C(=C32)OC)OC)OC)C)C
• IUPAC Name: [(9S,10R)-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (Z)-2-methylbut-2-enoate
• InChIKey: DSAHZJYWMDAZSA-KNUIFBHBSA-N
• INCHI: 1S/C28H36O7/c1-10-15(2)28(29)35-27-23-19(14-21(31-6)25(27)33-8)12-17(4)16(3)11-18-13-20(30-5)24(32-7)26(34-9)22(18)23/h10,13-14,16-17H,11-12H2,1-9H3/b15-10-/t16-,17+/m1/s1
• Isomeric SMILES: C/C=C(/C)\C(=O)OC1=C2C(=CC(=C1OC)OC)C[C@@H]([C@@H](CC3=CC(=C(C(=C32)OC)OC)OC)C)C
• PubChem CID: 23583761

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Tannins
      • Subclass Hydrolyzable tannins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Tannins
• Subclass: Hydrolyzable tannins
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydrolyzable tannins
• Alternative Parents: Dibenzocyclooctadiene lignans Phenol esters Anisoles Fatty acid esters Alkyl aryl ethers Enoate esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Hydrolyzable tannin - Dibenzocyclooctane lignan - Phenol ester - Anisole - Phenol ether - Alkyl aryl ether - Fatty acid ester - Fatty acyl - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Ether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.
• 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: 484.600 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 484.246 Da
• Monoisotopic Mass: 484.246 Da
• Topological Polar Surface Area: 72.500 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 724.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1