Silychristin B , CAS No.879325-58-3

CAS: 879325-58-3 Cat. No.: S929983 PubChem CID: 12442785

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O
• IUPAC Name: (2R,3R)-3,5,7-trihydroxy-2-[(2S,3R)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one
• InChIKey: BMLIIPOXVWESJG-KEDVUCMTSA-N
• INCHI: 1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22-,23+,24+/m0/s1
• Isomeric SMILES: COC1=C(C=CC(=C1)[C@@H]2[C@H](C3=C(O2)C(=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O
• Alternate CAS: 879325-58-3
• PubChem CID: 12442785

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class 2-arylbenzofuran flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: 2-arylbenzofuran flavonoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-arylbenzofuran flavonoids
• Alternative Parents: Flavonolignans Furanoflavonoids and dihydrofuranoflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids 3-hydroxyflavonoids Flavanonols 3'-hydroxyflavonoids Chromones Methoxyphenols Benzofurans Coumarans Anisoles Aryl alkyl ketones Phenoxy compounds Methoxybenzenes 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Vinylogous acids Secondary alcohols Polyols Oxacyclic compounds Aldehydes Hydrocarbon derivatives Organic oxides Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-arylbenzofuran flavonoid - Flavonolignan - Furanoflavonoid or dihydroflavonoid - 3'-hydroxyflavonoid - 3-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Flavanone - Flavanonol - Hydroxyflavonoid - Neolignan skeleton - Flavan - Chromone - Chromane - Benzopyran - Methoxyphenol - 1-benzopyran - Benzofuran - Coumaran - Aryl ketone - Phenol ether - Aryl alkyl ketone - Anisole - Methoxybenzene - Phenoxy compound - Phenol - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Secondary alcohol - Ketone - Oxacycle - Organoheterocyclic compound - Polyol - Ether - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Aldehyde - Alcohol - Primary alcohol - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran 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

Chemical and Physical Properties

• Molecular Weight: 482.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 482.121 Da
• Monoisotopic Mass: 482.121 Da
• Topological Polar Surface Area: 166.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 765.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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