Daphnodorin B - ≥98% , CAS No.95733-02-1

CAS: 95733-02-1 Cat. No.: D1302000 PubChem CID: 72427

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: C1C(C(OC2=C1C(=CC3=C2C(=C(O3)C4=CC=C(C=C4)O)C(=O)C5=C(C=C(C=C5O)O)O)O)C6=CC=C(C=C6)O)O
• IUPAC Name: [(2R,3S)-3,5-dihydroxy-2,8-bis(4-hydroxyphenyl)-3,4-dihydro-2H-furo[2,3-h]chromen-9-yl]-(2,4,6-trihydroxyphenyl)methanone
• InChIKey: JBNFGJOTOPTIDE-RBISFHTESA-N
• INCHI: 1S/C30H22O10/c31-15-5-1-13(2-6-15)28-22(37)11-18-19(34)12-23-25(30(18)40-28)26(29(39-23)14-3-7-16(32)8-4-14)27(38)24-20(35)9-17(33)10-21(24)36/h1-10,12,22,28,31-37H,11H2/t22-,28+/m0/s1
• Isomeric SMILES: C1[C@@H]([C@H](OC2=C1C(=CC3=C2C(=C(O3)C4=CC=C(C=C4)O)C(=O)C5=C(C=C(C=C5O)O)O)O)C6=CC=C(C=C6)O)O
• Alternate CAS: 95733-02-1
• PubChem CID: 72427
• NSC Number: 698798
• MeSH Entry Terms: daphnodorin B

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: Furanoflavonoids and dihydrofuranoflavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids Flavan-3-ols 2-phenylbenzofurans Aryl-phenylketones 1-benzopyrans Phloroglucinols and derivatives 3-aroylfurans Benzoyl derivatives Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Polyols Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-arylbenzofuran flavonoid - Furanoflavonoid or dihydroflavonoid - 3-hydroxyflavonoid - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - Hydroxyflavonoid - Flavan-3-ol - Flavan - 2-phenylbenzofuran - Phenylbenzofuran - Aryl-phenylketone - Chromane - 1-benzopyran - Benzopyran - Phloroglucinol derivative - Benzenetriol - Benzofuran - Benzoyl - Aryl ketone - 3-aroylfuran - Phenol - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Heteroaromatic compound - Furan - Ketone - Secondary alcohol - Ether - Polyol - Organoheterocyclic compound - Oxacycle - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - 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: 542.500 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 542.121 Da
• Monoisotopic Mass: 542.121 Da
• Topological Polar Surface Area: 181.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 874.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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