Sambutoxin , CAS No.160047-56-3

CAS: 160047-56-3 Cat. No.: S994717 PubChem CID: 54724817

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCC(C)CC(C)C=C(C)C1C(CCC(O1)C2=C(C(=CN(C2=O)C)C3=CC=C(C=C3)O)O)C
• IUPAC Name: 3-[(2S,5R,6R)-6-[(E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one
• InChIKey: FVYDVAOTXPELMH-SPRAOHHPSA-N
• INCHI: 1S/C28H39NO4/c1-7-17(2)14-18(3)15-20(5)27-19(4)8-13-24(33-27)25-26(31)23(16-29(6)28(25)32)21-9-11-22(30)12-10-21/h9-12,15-19,24,27,30-31H,7-8,13-14H2,1-6H3/b20-15+/t17-,18+,19+,24-,27+/m0/s1
• Isomeric SMILES: CC[C@H](C)C[C@@H](C)/C=C(\C)/[C@H]1[C@@H](CC[C@H](O1)C2=C(C(=CN(C2=O)C)C3=CC=C(C=C3)O)O)C
• Alternate CAS: 160047-56-3
• PubChem CID: 54724817
• MeSH Entry Terms: sambutoxin

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Terpene glycosides
• Alternative Parents: Phenylpyridines Aromatic monoterpenoids Monocyclic monoterpenoids Pyridinones 1-hydroxy-2-unsubstituted benzenoids Hydroxypyridines Dihydropyridines Oxanes Benzene and substituted derivatives Vinylogous acids Heteroaromatic compounds Lactams Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organic oxides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Terpene glycoside - 3-phenylpyridine - Aromatic monoterpenoid - Monoterpenoid - Monocyclic monoterpenoid - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Pyridinone - Hydroxypyridine - Dihydropyridine - Hydropyridine - Pyridine - Oxane - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous acid - Lactam - Azacycle - Oxacycle - Ether - Dialkyl ether - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.
• 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: 453.600 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 453.288 Da
• Monoisotopic Mass: 453.288 Da
• Topological Polar Surface Area: 70.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 790.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1