Danshenol A - ≥99% , CAS No.189308-08-5

CAS: 189308-08-5 Cat. No.: D1036159 PubChem CID: 3083514

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

仕様と純度

≥99%

保管条件

Store at 2-8°C,Protected from light

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥99%

名前と識別子

• カノニカル・スマイル: CC1COC2=C1C(=O)C(C3=C2C=CC4=C(C=CC=C43)C)(CC(=O)C)O
• IUPAC Name: (1R,10S)-10-hydroxy-1,6-dimethyl-10-(2-oxopropyl)-1,2-dihydronaphtho[1,2-g][1]benzofuran-11-one
• InChIKey: WQYKPUPMMFGHQW-QKVFXAPYSA-N
• INCHI: 1S/C21H20O4/c1-11-5-4-6-15-14(11)7-8-16-18(15)21(24,9-13(3)22)20(23)17-12(2)10-25-19(16)17/h4-8,12,24H,9-10H2,1-3H3/t12-,21-/m0/s1
• 異性体SMILES: C[C@H]1COC2=C1C(=O)[C@@](C3=C2C=CC4=C(C=CC=C43)C)(CC(=O)C)O
• 代替CAS番号: 189308-08-5
• PubChem CID: 3083514
• MeSH用語: danshenol A

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Prenol lipids
      • Subclass Diterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Tanshinones, isotanshinones, and derivatives
• Alternative Parents: Oxosteroids 11-alpha-hydroxysteroids Oxasteroids and derivatives Delta-7-steroids Phenanthrols Naphthofurans Naphthalenes Beta-hydroxy ketones Acyloins Vinylogous esters Tertiary alcohols Dihydrofurans Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tanshinone skeleton - Hydroxysteroid - 12-oxosteroid - Oxosteroid - 11-alpha-hydroxysteroid - 11-hydroxysteroid - Delta-7-steroid - 15-oxasteroid - Steroid - Phenanthrol - Phenanthrene - Naphthofuran - Naphthalene - Benzenoid - Beta-hydroxy ketone - Acyloin - Tertiary alcohol - Vinylogous ester - Dihydrofuran - Ketone - Oxacycle - Organoheterocyclic compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Alcohol - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as tanshinones, isotanshinones, and derivatives. These are a group of abietane-type norditerpenoid quinones.
• 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

化学的性質と物理的性質

• 分子量: 336.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 336.136 Da
• Monoisotopic Mass: 336.136 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 636.000
• 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