Methyl tanshinonate , CAS No.18887-19-9

CAS: 18887-19-9 Cat. No.: M1008108 PubChem CID: 14610613

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Shipped In

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Specifications

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.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C(=O)OC
• IUPAC Name: methyl (6S)-1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-carboxylate
• InChIKey: YFDKIHAZVQFLRC-FQEVSTJZSA-N
• INCHI: 1S/C20H18O5/c1-10-9-25-18-12-6-7-13-11(15(12)17(22)16(21)14(10)18)5-4-8-20(13,2)19(23)24-3/h6-7,9H,4-5,8H2,1-3H3/t20-/m0/s1
• Isomeric SMILES: CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC[C@]4(C)C(=O)OC
• Alternate CAS: 18887-19-9
• PubChem CID: 14610613

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 Naphthalenecarboxylic acids and derivatives Tetralins O-quinones Aryl ketones Methyl esters Heteroaromatic compounds Furans Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tanshinone skeleton - Phenanthrene - 1-naphthalenecarboxylic acid or derivatives - Naphthofuran - Naphthalene - Tetralin - O-quinone - Quinone - Aryl ketone - Benzenoid - Heteroaromatic compound - Furan - Methyl ester - Ketone - Carboxylic acid ester - Organoheterocyclic compound - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - 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: 338.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 338.115 Da
• Monoisotopic Mass: 338.115 Da
• Topological Polar Surface Area: 73.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 613.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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