Pisatin - ≥95% , CAS No.469-01-2

CAS: 469-01-2 Cat. No.: P1045636 PubChem CID: 101689

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

カノニカル・スマイル

COC1=CC2=C(C=C1)C3C(CO2)(C4=CC5=C(C=C4O3)OCO5)O

IUPAC Name

(1R,12R)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol

InChIKey

LZMRDTLRSDRUSU-SJORKVTESA-N

INCHI

1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m1/s1

異性体SMILES

COC1=CC2=C(C=C1)[C@@H]3[C@](CO2)(C4=CC5=C(C=C4O3)OCO5)O

代替CAS番号

469-01-2

PubChem CID

101689

MeSH用語

(+)-pisatin;(-)-pisatin;(S,S)-pisatin;pisatin;pisatin, (+)-;pisatin, (-)-;pisatin, (6aR-cis)-isomer;pisatin, (6aS-cis)-isomer

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Isoflavonoids
      • Subclass Furanoisoflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Isoflavonoids
• Subclass: Furanoisoflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Pterocarpans
• Alternative Parents: Isoflavanols 1-benzopyrans Coumarans Benzofurans Benzodioxoles Anisoles Alkyl aryl ethers Tertiary alcohols Oxacyclic compounds Acetals Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflavanol - Pterocarpan - Isoflavan - Chromane - Benzopyran - 1-benzopyran - Benzodioxole - Benzofuran - Coumaran - Anisole - Alkyl aryl ether - Benzenoid - Tertiary alcohol - Oxacycle - Ether - Acetal - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Alcohol - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.
• External Descriptors: Pterocarpans

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

化学的性質と物理的性質

• 分子量: 314.290 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 314.079 Da
• Monoisotopic Mass: 314.079 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 472.000
• 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