Echinatine , CAS No.480-83-1

CAS: 480-83-1 Cat. No.: E1306552 PubChem CID: 12310804

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O
• IUPAC Name: [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
• InChIKey: SFVVQRJOGUKCEG-DNVSUFBTSA-N
• INCHI: 1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13+,15-/m0/s1
• Isomeric SMILES: C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)O
• Alternate CAS: 480-83-1
• PubChem CID: 12310804
• MeSH Entry Terms: echinatine;indicine;indicine pyrrolizidine;indicine, (1R-(1alpha,7(2S*,3R*),7abeta))-isomer;indicine, (1R-(1alpha,7(2S*,3S*),7abeta))-isomer;indicine, (1S-(1alpha,7(2R*,3R*),7aalpha))-isomer;indicine, (1S-(1alpha,7(2R*,3S*),7aalpha))-isomer;lycopsamine;ri

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Not available
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkaloids and derivatives
• Alternative Parents: Pyrrolizines Fatty acid esters Beta hydroxy acids and derivatives N-alkylpyrrolidines Tertiary alcohols Pyrrolines Trialkylamines Secondary alcohols Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Alkaloid or derivatives - Pyrrolizine - Beta-hydroxy acid - Fatty acid ester - Hydroxy acid - Fatty acyl - N-alkylpyrrolidine - Pyrrolidine - Pyrroline - Tertiary alcohol - Amino acid or derivatives - Carboxylic acid ester - Secondary alcohol - Tertiary aliphatic amine - Tertiary amine - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Amine - Alcohol - Organic nitrogen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.
• 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: 299.360 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 299.173 Da
• Monoisotopic Mass: 299.173 Da
• Topological Polar Surface Area: 90.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 436.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1