Isotanshinone IIA - ≥98% , CAS No.20958-15-0

CAS: 20958-15-0 Cat. No.: I651687 Molecular Weight: 294.34 PubChem CID: 626354

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Isotanshinone IIA, an abietane-type diterpene metabolite, could non-competitively inhibit Protein Tyrosine Phosphatase 1B ( PTP1B ) activity with an IC 50 0f 11.4 μM.

Form:Solid

IC50& Target:IC50: 11.4 μM (PTP1B)

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Isotanshinone IIA, an abietane-type diterpene metabolite, could non-competitively inhibit Protein Tyrosine Phosphatase 1B ( PTP1B ) activity with an IC 50 0f 11.4 μM.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=COC2=C1C(=O)C3=C(C2=O)C4=C(C=C3)C(CCC4)(C)C
• IUPAC Name: 4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione
• InChIKey: QHGPIJMPUOVBOL-UHFFFAOYSA-N
• INCHI: 1S/C19H18O3/c1-10-9-22-18-14(10)16(20)12-6-7-13-11(15(12)17(18)21)5-4-8-19(13,2)3/h6-7,9H,4-5,8H2,1-3H3
• Isomeric SMILES: CC1=COC2=C1C(=O)C3=C(C2=O)C4=C(C=C3)C(CCC4)(C)C
• PubChem CID: 626354
• Molecular Weight: 294.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Diterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Tanshinones, isotanshinones, and derivatives
• Alternative Parents: Phenanthrenes and derivatives Naphthofurans Tetralins Naphthalenes Aryl ketones Heteroaromatic compounds Furans Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isotanshinone skeleton - Phenanthrene - Naphthofuran - Naphthalene - Tetralin - Aryl ketone - Benzenoid - Furan - Heteroaromatic compound - Ketone - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tanshinones, isotanshinones, and derivatives. These are a group of abietane-type norditerpenoid quinones.
• 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: 294.300 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 294.126 Da
• Monoisotopic Mass: 294.126 Da
• Topological Polar Surface Area: 47.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 509.000
• 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