Tuberostemonine - ≥98% , CAS No.6879-01-2

CAS: 6879-01-2 Cat. No.: T418564 Molecular Weight: 375.5 EC Number: 110-077-3 PubChem CID: 100781

GRADE & PURITY ≥98%

Synonyms

Furo[2,3-h]pyrrolo[3,2,1-jk][1]benzazepin-10(2H)-one, 8-ethyldodecahydro-11-methyl-2-[(2S,4S)-tetrahydro-4-methyl-5-oxo-2-furanyl]-, (2S,7aR,8R,8aS,11S,11aS,11bR,11cR)- | (2S,31R,7AR,8R,8aS,11S,11aS,11bR)-8-Ethyl-11-methyl-2-((2S,4S)-4-methyl-5-oxotetrahy

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Tuberstemonine exhibits relatively higher intestinal permeabilities. Tuberstemonine acts in part as an open-channel blocker at the crayfish neuromuscular junction. Tuberstemonine has nematicidal activity, it is effective against pine wood nematode in plant extracts.

Specifications

Synonyms

Furo[2, 3-h]pyrrolo[3, 2, 1-jk][1]benzazepin-10(2H)-one, 8-ethyldodecahydro-11-methyl-2-[(2S, 4S)-tetrahydro-4-methyl-5-oxo-2-furanyl]-, (2S, 7aR, 8R, 8aS, 11S, 11aS, 11bR, 11cR)- | (2S, 31R, 7AR, 8R, 8aS, 11S, 11aS, 11bR)-8-Ethyl-11-methyl-2-((2S, 4S)-4-methyl-5-oxotetrahy

Specifications & Purity

≥98%

Storage

Protected from light, 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%

Product Properties

• ALogP: 3.603
• Rotatable Bond: 2

Names and Identifiers

• Pubchem Sid: 488187218
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187218
• Canonical Smiles: CCC1C2CCCCN3C2C(CC3C4CC(C(=O)O4)C)C5C1OC(=O)C5C
• IUPAC Name: (1R,3S,9R,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one
• InChIKey: GYOGHROCTSEKDY-JJDZUBOLSA-N
• INCHI: 1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12-,13+,14+,15+,16-,17-,18+,19+,20-/m0/s1
• Isomeric SMILES: CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](C(=O)O4)C)[C@@H]5[C@H]1OC(=O)[C@H]5C
• PubChem CID: 100781
• Molecular Weight: 375.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Stemona alkaloids
      • Subclass Stemoamide-type alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Stemona alkaloids
• Subclass: Stemoamide-type alkaloids
• Intermediate Tree Nodes: Not available
• Direct Parent: Stichoneurine-type alkaloids
• Alternative Parents: Stenine-type alkaloids Indoles and derivatives Azepanes Dicarboxylic acids and derivatives Gamma butyrolactones N-alkylpyrrolidines Tetrahydrofurans Amino acids and derivatives Trialkylamines Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Stichoneurine-type alkaloid - Stenine backbone - Indole or derivatives - Azepane - Dicarboxylic acid or derivatives - Gamma butyrolactone - N-alkylpyrrolidine - Pyrrolidine - Tetrahydrofuran - Amino acid or derivatives - Carboxylic acid ester - Lactone - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as stichoneurine-type alkaloids. These are stemona alkaloids with a structure that typically contains a 3-methyloxolan-2-one and a 5-propyloxolan-2-one moieties that are attached to the characteristic pyrrolo[1,2-a]azepine skeleton at the C3 and C9 position, respectively.
• External Descriptors: alkaloid

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive；Moisture sensitive
• DMSO(mg / mL) Max Solubility: 75
• DMSO(mM) Max Solubility: 199.732773527642
• Molecular Weight: 375.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 375.241 Da
• Monoisotopic Mass: 375.241 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 636.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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