カノニカル・スマイル	CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)C
IUPAC Name	3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one
InChIKey	RWDSADRZXTYPMY-UHFFFAOYSA-N
INCHI	1S/C20H18O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3
異性体SMILES	CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)C
代替CAS番号	74161-25-4
PubChem CID	5746354

Documentation

📋 Safety Data Sheet (SDS)

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Phenylpropanoids and polyketides
  - 分類 Isoflavonoids
    - Subclass Isoflav-2-enes

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
分類	Isoflavonoids
Subclass	Isoflav-2-enes
Intermediate Tree Nodes	Not available
Direct Parent	Isoflavones
Alternative Parents	Hydroxyisoflavonoids Chromones Resorcinols Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Vinylogous acids Heteroaromatic compounds Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Isoflavone - Hydroxyisoflavonoid - Chromone - 1-benzopyran - Benzopyran - Resorcinol - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Pyranone - Phenol - Benzenoid - Pyran - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous acid - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
説明	This compound belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
External Descriptors	Isoflavonoids
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

3 D構造

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分子量	354.400 g/mol
XLogP3	4.200
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	354.11 Da
Monoisotopic Mass	354.11 Da
Topological Polar Surface Area	107.000 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	593.000
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

2，3-Dehydrokievitone - ≥98% , CAS No.74161-25-4

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