Pumiloside , CAS No.126722-26-7

CAS: 126722-26-7 Cat. No.: P1000107 PubChem CID: 10346314

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C=CC1C2CC3C4=C(CN3C(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C(=O)C6=CC=CC=C6N4
• IUPAC Name: (1S,18S,19R,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione
• InChIKey: ODQBQUXGRYBRTP-FWMZWJSFSA-N
• INCHI: 1S/C26H28N2O9/c1-2-11-13-7-17-19-14(20(30)12-5-3-4-6-16(12)27-19)8-28(17)24(34)15(13)10-35-25(11)37-26-23(33)22(32)21(31)18(9-29)36-26/h2-6,10-11,13,17-18,21-23,25-26,29,31-33H,1,7-9H2,(H,27,30)/t11-,13+,17+,18-,21-,22+,23-,25+,26+/m1/s1
• Isomeric SMILES: C=C[C@@H]1[C@@H]2C[C@H]3C4=C(CN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)C6=CC=CC=C6N4
• Alternate CAS: 126722-26-7
• PubChem CID: 10346314
• MeSH Entry Terms: pumiloside

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 O-glycosyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: O-glycosyl compounds
• Alternative Parents: Hexoses Hydroquinolones Hydroquinolines Delta lactams Piperidinones Pyridines and derivatives Benzenoids Oxanes Vinylogous esters Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Secondary alcohols Acetals Azacyclic compounds Polyols Oxacyclic compounds Carbonyl compounds Primary alcohols Organopnictogen compounds Hydrocarbon derivatives Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hexose monosaccharide - Dihydroquinolone - O-glycosyl compound - Dihydroquinoline - Quinoline - Delta-lactam - Piperidinone - Monosaccharide - Oxane - Piperidine - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous ester - Vinylogous amide - Tertiary carboxylic acid amide - Secondary alcohol - Carboxamide group - Lactam - Polyol - Organoheterocyclic compound - Azacycle - Oxacycle - Acetal - Carboxylic acid derivative - Alcohol - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Primary alcohol - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
• External Descriptors: glycoside

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: 512.500 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 512.179 Da
• Monoisotopic Mass: 512.179 Da
• Topological Polar Surface Area: 158.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 1040.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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