Sarcandrone B - ≥95% , CAS No.1190225-48-9

CAS: 1190225-48-9 Cat. No.: S935448 PubChem CID: 44178629

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C(=C(C(=C1)O)C(=O)C=CC2=CC=CC=C2)O)C3CC(OC4=C(C(=CC(=C34)OC)O)OC)C5=CC=CC=C5
• IUPAC Name: (E)-1-[2,6-dihydroxy-3-[(2R,4R)-7-hydroxy-5,8-dimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl]-4-methoxyphenyl]-3-phenylprop-2-en-1-one
• InChIKey: VXTGJTRCSRGQGL-INGXWZIVSA-N
• INCHI: 1S/C33H30O8/c1-38-26-17-23(35)30(22(34)15-14-19-10-6-4-7-11-19)31(37)28(26)21-16-25(20-12-8-5-9-13-20)41-33-29(21)27(39-2)18-24(36)32(33)40-3/h4-15,17-18,21,25,35-37H,16H2,1-3H3/b15-14+/t21-,25-/m1/s1
• Isomeric SMILES: COC1=C(C(=C(C(=C1)O)C(=O)/C=C/C2=CC=CC=C2)O)[C@H]3C[C@@H](OC4=C(C(=CC(=C34)OC)O)OC)C5=CC=CC=C5
• Alternate CAS: 1190225-48-9
• PubChem CID: 44178629

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass O-methylated flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: O-methylated flavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 8-O-methylated flavonoids
• Alternative Parents: 5-O-methylated flavonoids 2'-Hydroxychalcones 7-hydroxyflavonoids Flavans Neoflavans Cinnamylphenols Cinnamic acids and derivatives Methoxyphenols 1-benzopyrans Styrenes Resorcinols Anisoles Aryl ketones Benzoyl derivatives Methoxybenzenes Phenoxy compounds 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Enones Acryloyl compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-methoxyflavonoid-skeleton - 8-methoxyflavonoid-skeleton - 7-hydroxyflavonoid - Hydroxyflavonoid - 2'-hydroxychalcone - Flavan - Neoflavan - Neoflavonoid skeleton - Linear 1,3-diarylpropanoid - Cinnamylphenol - Cinnamic acid or derivatives - Chromane - Benzopyran - Methoxyphenol - 1-benzopyran - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Resorcinol - Styrene - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Acryloyl-group - Enone - Alpha,beta-unsaturated ketone - Ketone - Organoheterocyclic compound - Oxacycle - Ether - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid 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: 554.600 g/mol
• XLogP3: 6.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 554.194 Da
• Monoisotopic Mass: 554.194 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 867.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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