Rubrofusarin-6-O-β-gentiobioside - ≥98% , CAS No.24577-90-0

CAS: 24577-90-0 Cat. No.: R664582 Molecular Weight: 596.5 PubChem CID: 503733

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O
• IUPAC Name: 5-hydroxy-8-methoxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzo[g]chromen-4-one
• InChIKey: JIBJMBHKGBDCPN-IJTBWITGSA-N
• INCHI: 1S/C27H32O15/c1-9-3-12(29)18-13(39-9)5-10-4-11(37-2)6-14(17(10)21(18)32)40-27-25(36)23(34)20(31)16(42-27)8-38-26-24(35)22(33)19(30)15(7-28)41-26/h3-6,15-16,19-20,22-28,30-36H,7-8H2,1-2H3/t15-,16-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1
• Isomeric SMILES: CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O
• Alternate CAS: 24577-90-0
• PubChem CID: 503733
• MeSH Entry Terms: rubrofusarin 6-gentiobioside;rubrofusarin gentiobioside
• Molecular Weight: 596.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Naphthopyrans
      • Subclass Naphthopyranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Naphthopyrans
• Subclass: Naphthopyranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthopyranone glycosides
• Alternative Parents: Phenolic glycosides Chromones Disaccharides Naphthols and derivatives O-glycosyl compounds Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Pyranones and derivatives Oxanes Vinylogous acids Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Acetals Polyols Organic oxides Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthopyranone glycoside - Phenolic glycoside - Chromone - Disaccharide - Glycosyl compound - 1-naphthol - O-glycosyl compound - Benzopyran - Naphthalene - 1-benzopyran - Anisole - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Oxane - Vinylogous acid - Heteroaromatic compound - Secondary alcohol - Acetal - Ether - Oxacycle - Polyol - Primary alcohol - Alcohol - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthopyranone glycosides. These are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 596.500 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 7
• Exact Mass: 596.174 Da
• Monoisotopic Mass: 596.174 Da
• Topological Polar Surface Area: 234.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 979.000
• 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