InteriotherinA , CAS No.181701-06-4

CAS: 181701-06-4 Cat. No.: I1251108 PubChem CID: 177359

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

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Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4C(C1C)OC(=O)C6=CC=CC=C6)OCO5)OC)OC)OCO3
• IUPAC Name: (3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl) benzoate
• InChIKey: MBGKPRSARHEFAG-UHFFFAOYSA-N
• INCHI: 1S/C29H28O8/c1-15-10-18-11-20-25(35-13-33-20)27(31-3)22(18)23-19(12-21-26(28(23)32-4)36-14-34-21)24(16(15)2)37-29(30)17-8-6-5-7-9-17/h5-9,11-12,15-16,24H,10,13-14H2,1-4H3
• Isomeric SMILES: CC1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4C(C1C)OC(=O)C6=CC=CC=C6)OCO5)OC)OC)OCO3
• Alternate CAS: 181701-06-4
• PubChem CID: 177359

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 Benzoic acid esters Benzodioxoles Benzoyl derivatives Anisoles Alkyl aryl ethers Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydrolyzable tannin - Dibenzocyclooctane lignan - Benzoate ester - Benzodioxole - Benzoic acid or derivatives - Anisole - Benzoyl - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Acetal - Organoheterocyclic compound - Oxacycle - Ether - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic 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) that 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: 504.500 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 504.178 Da
• Monoisotopic Mass: 504.178 Da
• Topological Polar Surface Area: 81.700 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 801.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1