Isokurarinone , CAS No.52483-02-0

CAS: 52483-02-0 Cat. No.: I1020084 PubChem CID: 5318581

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

정식 스마일

CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)OC)C(=C)C)C

IUPAC Name

5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one

InChIKey

YLTPWCZXKJSORQ-UHFFFAOYSA-N

INCHI

1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-20(28)12-21(29)25-22(30)13-24(32-26(19)25)18-9-8-17(27)11-23(18)31-5/h6,8-9,11-12,16,24,27-29H,3,7,10,13H2,1-2,4-5H3

이성체 SMILES

CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)OC)C(=C)C)C

PubChem CID

5318581

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Flavonoids
      • Subclass Flavans
        • Level5 8-prenylated flavans
          • Level6 8-prenylated flavanones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Flavonoids
• Subclass: Flavans
• Intermediate Tree Nodes: 8-prenylated flavans
• Direct Parent: 8-prenylated flavanones
• Alternative Parents: 2'-O-methylated flavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Flavanones Chromones Aromatic monoterpenoids Bicyclic monoterpenoids Methoxyphenols Aryl alkyl ketones Anisoles Phenoxy compounds Methoxybenzenes 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Vinylogous acids Oxacyclic compounds Aldehydes Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 8-prenylated flavanone - 2p-methoxyflavonoid-skeleton - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Flavanone - Hydroxyflavonoid - Chromone - Aromatic monoterpenoid - Chromane - Benzopyran - Bicyclic monoterpenoid - Methoxyphenol - 1-benzopyran - Monoterpenoid - Phenoxy compound - Anisole - Methoxybenzene - Aryl alkyl ketone - Aryl ketone - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Ketone - Ether - Organoheterocyclic compound - Oxacycle - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aldehyde - Organooxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 8-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 8-position.
• External Descriptors: Flavanones

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: 438.500 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 438.204 Da
• Monoisotopic Mass: 438.204 Da
• Topological Polar Surface Area: 96.200 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 698.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1