Justicidin E , CAS No.27792-97-8

CAS: 27792-97-8 Cat. No.: J1001698 PubChem CID: 363128

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: C1C2=C(C=C3C=C4C(=CC3=C2C5=CC6=C(C=C5)OCO6)OCO4)C(=O)O1
• IUPAC Name: 5-(1,3-benzodioxol-5-yl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
• InChIKey: VSMWRDYVLPCABE-UHFFFAOYSA-N
• INCHI: 1S/C20H12O6/c21-20-13-3-11-5-17-18(26-9-25-17)6-12(11)19(14(13)7-22-20)10-1-2-15-16(4-10)24-8-23-15/h1-6H,7-9H2
• 이성체 SMILES: C1C2=C(C=C3C=C4C(=CC3=C2C5=CC6=C(C=C5)OCO6)OCO4)C(=O)O1
• 대체 CAS: 27792-97-8
• PubChem CID: 363128
• NSC 번호: 309692
• MeSH 용어: justicidin A;justicidin B;justicidin C;justicidin D;justicidin E;justicidins;neojusticin B

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • 분류 Arylnaphthalene lignans

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• 분류: Arylnaphthalene lignans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Arylnaphthalene lignans
• Alternative Parents: Lignan lactones Furanonaphthodioxoles Phthalides Naphthalenes Benzodioxoles Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Lignan lactone - Arylnaphthalene lignan skeleton - Linear furanonaphthodioxole - Naphthofuran - Naphthalene - Phthalide - Isobenzofuranone - Isocoumaran - Benzodioxole - Benzenoid - Lactone - Carboxylic acid ester - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Acetal - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as arylnaphthalene lignans. These are lignans containing the arylnaphthalene skeleton, especially 9-(2H-1,3-benzodioxol-5-yl)-1H,3H-naphtho[2,3-c]furan-1-one or a derivative thereof. Arylnaphthalene lignans occur in nature and exhibit diverse biological activities.
• 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

화학 및 물리적 특성

• 분자량: 348.300 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 348.063 Da
• Monoisotopic Mass: 348.063 Da
• Topological Polar Surface Area: 63.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 581.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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