3,9-Dihydroeucomin , CAS No.887375-68-0

CAS: 887375-68-0 Cat. No.: D980951 PubChem CID: 11415348

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

작업 유형

INHIBITOR

이름과 식별자

• 정식 스마일: COC1=CC=C(C=C1)CC2COC3=CC(=CC(=C3C2=O)O)O
• IUPAC Name: 5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one
• InChIKey: IERGURVELWCYAW-UHFFFAOYSA-N
• INCHI: 1S/C17H16O5/c1-21-13-4-2-10(3-5-13)6-11-9-22-15-8-12(18)7-14(19)16(15)17(11)20/h2-5,7-8,11,18-19H,6,9H2,1H3
• 이성체 SMILES: COC1=CC=C(C=C1)CC2COC3=CC(=CC(=C3C2=O)O)O
• PubChem CID: 11415348

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Homoisoflavonoids
      • Subclass Homoisoflavans

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Homoisoflavonoids
• Subclass: Homoisoflavans
• Intermediate Tree Nodes: Not available
• Direct Parent: Homoisoflavanones
• Alternative Parents: Chromones Phenoxy compounds Methoxybenzenes Aryl alkyl ketones Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Oxacyclic compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Homoisoflavanone - Chromone - Chromane - Benzopyran - 1-benzopyran - Methoxybenzene - Aryl alkyl ketone - Aryl ketone - Anisole - Phenol ether - Phenoxy compound - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Ketone - Oxacycle - Organoheterocyclic compound - Ether - Hydrocarbon derivative - Aldehyde - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as homoisoflavanones. These are homoisoflavonoids with a structure based on the chromanone system. Chromanone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran, which bears a ketone group at the 4-position.
• 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: 300.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 300.1 Da
• Monoisotopic Mass: 300.1 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 391.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1